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

• ChemBase ID: 133215
• Molecular Formular: C29H46O6
• Molecular Mass: 490.67194
• Monoisotopic Mass: 490.32943919
• 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
• Canonical 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
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: 3α,7α-Diacetoxy-5β-cholan-24-oic acid methyl ester; Chenodeoxycholic acid diacetate methyl ester

Database IDs

• CAS Number: 2616-71-9
• MDL Number: MFCD00021165
• PubChem SID: 162227492; 24892460
• PubChem CID: 11466003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7414503
• LogD (pH = 7.4): 4.7414503
• Log P: 4.7414503
• Molar Refractivity: 132.3459 cm^3
• Polarizability: 53.534508 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: 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

Product Information

• Description: anionic