(5'alpha)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

Basic Information

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CAS Number

511-09-1

Molecular Formula

C32H41N5O5

Molecular Weight

575.71 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Melting Point

152-154°C

Boiling Point

636.59°C (rough estimate)

Flash Point

475°C

Solubility

45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 0.3 mg/mL

Refractive Index

1.7500 (estimate)

Specific Rotation

D20 -120° (pyridine); -198° (chloroform)

SMILES

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CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

InChI

InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1

InChIKey

YDOTUXAWKBPQJW-NSLWYYNWSA-N

LogP

2.4303

Topological Polar Surface Area

118.21000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 10

Complexity

1190

Safety Information

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Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

SCHEMBL78951
HMS2232C08
NSC-169479
alpha-Ergocryptine
Prestwick3_000727
12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione
SPBio_002593
CHEBI:10276
Prestwick2_000727
BRD-K74212935-001-03-1
EINECS 208-121-2
Prestwick0_000727
BDBM50390993
GTPL271
Prestwick1_000727
SMR001233314
1ST40246
NSC-407319
Ergocryptine-alpha
Ergocryptine
CHEMBL1403281
.alpha.-Ergocryptine
6WFB60157B
Biomol-NT_000068
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione
BSPBio_000654
MLS002153977
NS00014991
Bromocriptine Impurity B
BPBio1_000720
AKOS024282675

MDL Number

MFCD26143009

FAQ

What is (5'alpha)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 511-09-1)?

It is a specific ergot alkaloid derivative with a complex molecular structure. This compound is characterized by its unique stereochemistry and functional groups, making it distinct from other ergot alkaloids. It is used in research and pharmaceutical development for its biological activities.

What are the main uses of (5'alpha)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 511-09-1)?

This compound is primarily used in pharmaceutical research and development for its potential medicinal properties. It can also be used in agricultural applications, although its main focus is on its effects in medicinal and research contexts.

Is (5'alpha)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 511-09-1) safe?

This compound should be handled with caution. It is safe when used under proper laboratory conditions and with appropriate personal protective equipment. Users should follow all safety guidelines and adhere to regulatory requirements.

How should (5'alpha)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman (CAS: 511-09-1) be stored?

This compound should be stored in a cool, dry place, away from direct sunlight and moisture. It should be kept in a tightly sealed container to protect it from degradation. Temperature and humidity should be controlled to prevent any adverse changes in its chemical structure or activity.