Chenodeoxycholic acid diacetate methyl ester

• CAS: 2616-71-9
• Catalog Number: ACM2616719
• Category: Steroidal Compounds
• Molecular Weight: 490.67
• Molecular Formula: C29H46O6
• Synonyms: 3α,7α-Diacetoxy-5β-cholan-24-oic acid methyl ester
• IUPAC Name: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• Canonical SMILES: CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C
• 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
• InChI Key: ZKHVKSAMEUAGEN-JSWGAMEVSA-N
• Boiling Point: 531.0±25.0 °C (Predicted)
• Melting Point: 96-98 °C
• Density: 1.10±0.1 g/cm³ (Predicted)
• Complexity: 824
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 10
• EC Number: 636-755-3
• Exact Mass: 490.32943918
• Formal Charge: 0
• Hazard Statements: Xn: Harmful
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Heavy Atom Count: 35
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C
• Monoisotopic Mass: 490.32943918
• Rotatable Bond Count: 9
• Safety Description: 22-36
• Storage Conditions: Room temperature
• Topological Polar Surface Area: 78.9 Ų
• XLogP3-AA: 6.4

Custom Q&A

What is the molecular formula of Chenodeoxycholic acid diacetate methyl ester?

The molecular formula of Chenodeoxycholic acid diacetate methyl ester is C29H46O6.

What is the molecular weight of Chenodeoxycholic acid diacetate methyl ester?

The molecular weight of Chenodeoxycholic acid diacetate methyl ester is 490.7 g/mol.

What is the IUPAC name of Chenodeoxycholic acid diacetate methyl ester?

The IUPAC name of Chenodeoxycholic acid diacetate methyl ester is methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the InChI of Chenodeoxycholic acid diacetate methyl ester?

The InChI of Chenodeoxycholic acid diacetate methyl ester is 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.

What is the InChIKey of Chenodeoxycholic acid diacetate methyl ester?

The InChIKey of Chenodeoxycholic acid diacetate methyl ester is ZKHVKSAMEUAGEN-JSWGAMEVSA-N.

What are some synonyms of Chenodeoxycholic acid diacetate methyl ester?

Some synonyms of Chenodeoxycholic acid diacetate methyl ester are 2616-71-9, X4FU9EI1O4, and Methyl chenodeoxycholate diacetate.

What is the CAS number of Chenodeoxycholic acid diacetate methyl ester?

The CAS number of Chenodeoxycholic acid diacetate methyl ester is 2616-71-9.

What is the XLogP3-AA value of Chenodeoxycholic acid diacetate methyl ester?

The XLogP3-AA value of Chenodeoxycholic acid diacetate methyl ester is 6.4.

How many hydrogen bond acceptor count does Chenodeoxycholic acid diacetate methyl ester have?

Chenodeoxycholic acid diacetate methyl ester has 6 hydrogen bond acceptor counts.

How many defined atom stereocenter counts does Chenodeoxycholic acid diacetate methyl ester have?

Chenodeoxycholic acid diacetate methyl ester has 10 defined atom stereocenter counts.