Chenodeoxycholic acid diacetate methyl ester

• Catalog Number: ACM2616719
• Product Name: Chenodeoxycholic acid diacetate methyl ester
• CAS: 2616-71-9
• Category: Steroidal Compounds
• 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
• 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