methyl (4R)-4-[(5R,16S)-5-(acetyloxy)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 132656
• Molecular Formular: C27H44O5
• Molecular Mass: 448.63526
• Monoisotopic Mass: 448.31887451
• SMILES: C[C@H](CCC(=O)OC)C1CCC2C1([C@H](CC1C2CCC2C1(CC[C@H](C2)OC(=O)C)C)O)C
• Canonical SMILES: COC(=O)CC[C@H](C1CCC2C1(C)[C@@H](O)CC1C2CCC2C1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18?,19-,20?,21?,22?,23?,24+,26?,27?/m1/s1
• InChIKey: FVYCOKNQUSFTBH-HJPVDDEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(5R,16S)-5-(acetyloxy)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(5R,16S)-5-(acetyloxy)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: 3α,12α-Dihydroxy-5β-cholan-24-oic acid methyl ester; Methyl 3α-acetoxy-12α-hydroxycholanate; 5β-Cholanic acid-3α,12α-diol 3-acetate methyl ester

Database IDs

• CAS Number: 27240-83-1
• MDL Number: MFCD00069484
• PubChem SID: 162226933; 24892500
• PubChem CID: 16219099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3782783
• LogD (pH = 7.4): 4.3782787
• Log P: 4.3782787
• Molar Refractivity: 123.1174 cm^3
• Polarizability: 49.69627 Å^3
• Polar Surface Area: 72.83 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