methyl (4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 133205
• Molecular Formular: C27H42O5
• Molecular Mass: 446.61938
• Monoisotopic Mass: 446.30322444
• SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@@]1(CC[C@H](C2)OC(=O)C)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C27H42O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(29)23-14-18(32-17(2)28)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-23H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
• InChIKey: KCGQCQPWFSUPDS-SFESAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(1S,2R,5R,7S,10S,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: 3α-Hydroxy-6-oxo-5α-cholan-24-oic acid methyl ester 3-acetate; Methyl 3α-acetoxy-6-oxo-5α-cholanate; 5α-Cholanic acid-3α-ol-6-one 3-acetate methyl ester

Database IDs

• CAS Number: 2616-79-7
• MDL Number: MFCD00056455
• PubChem SID: 24892325; 162227482
• PubChem CID: 16219077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.685839
• LogD (pH = 7.4): 4.685839
• Log P: 4.685839
• Molar Refractivity: 122.2692 cm^3
• Polarizability: 49.15114 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~97%