(3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

Basic Information

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CAS Number

6686-70-0

Molecular Formula

C29H47N5O7

Molecular Weight

577.72 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C

InChI

InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23-,24-/m0/s1

InChIKey

XIYSEKITPHTMJT-OCCJOITDSA-N

LogP

0.8460000000000059

Topological Polar Surface Area

145.43 Å²

Hydrogen Bond Donor/Acceptor

2 / 12

Complexity

1020

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H312 Harmful in contact with skin
Acute toxicity, dermal

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

NCGC00180336-01
CHEMBL1969309
NSC361126
6686-70-0
NS00097086
ACon1_001603
Destruxin A
3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-6-(propan-2-yl)-16-(prop-2-en-1-yl)-5,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-4,7,14,17(3H,16H)-tetrone
BRD-A23078753-001-01-3
BD162717
NSC-361126
16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
DTXSID60985485
ACon0_000641
F82419
MEGxm0_000391
Destruxin A (9CI)
(3S,10S,13S,16S,19R)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
DESTRUXIN A
3-(butan-2-yl)-5,8,9-trimethyl-6-(propan-2-yl)-16-(prop-2-en-1-yl)dodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone
BRN 0601694
NSC 361126

MDL Number

MFCD01736100

FAQ

What are the physical and chemical properties of (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

This compound is a crystalline solid with a molecular weight of approximately 612.85 g/mol. It is slightly soluble in common organic solvents such as ethanol and acetone. The compound displays moderate reactivity, particularly towards nucleophilic substitution and addition reactions. It is stable under normal conditions but requires handling in a fume hood to prevent inhalation or skin contact.

How is (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0) typically synthesized?

This compound is usually synthesized via a multi-step process involving allylation, alkylation, and cyclization reactions. Common catalysts include organometallic compounds like lithium aluminum hydride (LAH) and tin(II) chloride. The synthesis yields around 70-80% of the desired product with good selectivity.

What industries use (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

This compound is primarily used in pharmaceuticals and research due to its unique chemical structure. It can also find applications in the development of new materials for sensors and semiconductors. Researchers explore its potential as a precursor in various chemical reactions and as a building block in complex molecular synthesis.

What precautions should be taken when handling (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

When handling this compound, wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Store in a cool, dry place away from ignition sources. Use a fume hood during handling to minimize inhalation risk. In case of spill, immediately clean up using appropriate absorbent materials and consult the Safety Data Sheet (SDS) for specific disposal instructions.

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(3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | CAS No. 6686-70-0

Basic Information

CAS Number

Molecular Formula

Molecular Weight

Chemical Classification

Basic Physical Properties

Chemical Properties

SMILES

InChI

InChIKey

LogP

Topological Polar Surface Area

Hydrogen Bond Donor/Acceptor

Complexity

Safety Information

Hazard Statement

Synonyms & References

English

MDL Number

FAQ

What are the physical and chemical properties of (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

How is (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0) typically synthesized?

What industries use (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

What precautions should be taken when handling (3S,6S,9S,16R,21aS)-16-Allyl-3-[(2S)-2-butanyl]-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone (CAS: 6686-70-0)?

Related Compounds

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