(5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate

Basic Information

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CAS Number

1063-77-0

Molecular Formula

C28H34O9

Molecular Weight

514.57 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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 Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Physical State

Powder

Melting Point

259-263°C

Density

1.3300

Solubility

,Methanol

Specific Rotation

-78.5° (c=1, Acetone)

SMILES

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CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C

InChI

InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

InChIKey

KPDOJFFZKAUIOE-WNGDLQANSA-N

LogP

3.6902000000000026

Topological Polar Surface Area

121.64 Å²

Hydrogen Bond Donor/Acceptor

0 / 9

Complexity

1080

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Storage Conditions

2-8℃

Synonyms & References

English

(3-furyl-pentamethyl-trioxo-[?]yl) acetate
(1S,3AS,4AR,4BR,6AR,11S,11AR,11BR,13AS)-11-(ACETYLOXY)-1-(3-FURANYL)DECAHYDRO-4B,7,7,11A,13A-PENTAMETHYLOXIRENO(4,4A)-2-BENZOPYRAN(6,5-G)(2)BENZOXEPIN-3,5,9(3AH,4BH,6H)-TRIONE
FT-0603541
CHEMBL4740267
Nomilin
Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone
(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0?,?.0?,?.0??,??]icosan-13-yl acetate
1063-77-0
SCHEMBL691775
1-(ACETYLOXY)-1,2-DIHYDROOBACUNOIC ACID .EPSILON.-LACTONE
Nomilin (~85%)
AC1L2HUM
CS-0009075
NOMILIN [MI]
Q1191572
CHEBI:7609
DRM0753K4T
1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone
AC-34406
NSC 297134
SR-05000002184-2
UNII-DRM0753K4T
HY-N0547
AC1Q6OA3
AI3-37935
C08773
(1S,3aS,4aR,4bR,6aR,11S,11aR,11bR,13aS)-1-(Furan-3-yl)-4b,7,7,11a,13a-pentamethyl-3,5,9-trioxohexadecahydrooxepino[4',3':3,4]benzo[1,2-f]oxireno[2,3-d]isochromen-11-yl acetate
KST-1A9791
G3L
1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone
AKOS037514753

MDL Number

MFCD00075979

FAQ

What is (5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate (CAS: 1063-77-0)?

This compound is a complex organic molecule with a steroid-like core structure, featuring multiple methyl groups and a 3-furyl substituent. Its chemical formula is not provided here, but it contains functional groups such as acetate and oxo groups. It is characterized by its intricate stereochemistry (5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR) and potential biological activity, making it relevant in specialized chemical research contexts.

What are the main uses of (5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate (CAS: 1063-77-0)?

The compound is primarily used in pharmaceutical research as a potential intermediate for drug development, particularly in areas targeting anti-inflammatory or neuroactive agents. It may also serve as a structural analog in organic synthesis studies. Due to its complexity, specific industrial or commercial applications are not widely documented in public databases.

Is (5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate (CAS: 1063-77-0) safe?

Safety data for this compound is limited, but as a complex organic chemical, it may pose risks such as skin or respiratory irritation. Precautions include handling in a well-ventilated area, wearing protective gloves and goggles, and avoiding direct contact. Always follow established safety protocols and consult regulatory guidelines (e.g., OSHA) for proper handling and exposure limits.

How should (5S,5aR,5bR,7aS,8S,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-3,10,12-trioxohexadecahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepin-5-yl acetate (CAS: 1063-77-0) be stored?

Store in a cool, dry place (ideally 2-8°C), away from light, and in a sealed, airtight container to maintain stability. Avoid humidity and direct exposure to air to prevent degradation. For long-term storage, refrigeration may be necessary, and the container should be made of inert materials like glass or amber-colored plastic to protect from light-induced breakdown.