Chenodeoxycholic acid diacetate methyl ester

Catalog Number	ACM2616719
CAS	2616-71-9
Structure
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
Molecular Weight	490.67
Molecular Formula	C29H46O6
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
Purity	95%
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
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
Storage Conditions	Room temperature
Topological Polar Surface Area	78.9 Ų

Knowledge & Learning Case Study 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.

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