CAS 2616-71-9|methyl (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca...

General Information

Structure

Molecular Formula

C₂₉H₄₆O₆

Molecular Mass

490.67194

Exact Mass

490.32943919

Charge

InChI

InChI=1S/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1

InChIKey

ZKHVKSAMEUAGEN-JSWGAMEVSA-N

Canonic Smiles

COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OC(=O)C)C[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C

Isomeric Smiles

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)OC(=O)C)C)OC(=O)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.7414503

LogD (pH = 7.4)

4.7414503

Log P

4.7414503

Molar Refractivity

132.3459

Polarizability

53.534508

Polar Surface Area

78.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

methyl (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate

IUPAC name

methyl (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate

Synonyms

3α,7α-Diacetoxy-5β-cholan-24-oic acid methyl esterChenodeoxycholic acid diacetate methyl ester

Names and Identifiers

Registration numbers

PubChem SID

MDL Number

CAS Number

PubChem CID

Registration numbers

Properties

Safety Information

GHS Hazard statements

H302-H312-H332-H351

European Hazard Symbols

Harmful (Xn)

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

P280

Warning

Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

20/21/22-40

22-36

Product Information

anionic

Properties

Related Proteins

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Molecular Spectra

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Molecule Details