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

• ChemBase ID: 133582
• Molecular Formular: C25H42O4
• Molecular Mass: 406.59858
• Monoisotopic Mass: 406.30830982
• SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@]1(C)CC[C@H](C2)O)O)C
• InChI: InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1
• InChIKey: BWDRDVHYVJQWBO-QWXHOCAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-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,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: 3α,6α-Dihydroxy-5β-cholan-24-oic acid methyl ester; Hyodeoxycholic acid methyl ester

Database IDs

• CAS Number: 2868-48-6
• MDL Number: MFCD00059509
• PubChem SID: 24895506; 162227859
• PubChem CID: 6451460

CALCULATED PROPERTIES

• Acid pKa: 14.751588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8591995
• LogD (pH = 7.4): 3.8591995
• Log P: 3.8591995
• Molar Refractivity: 114.0429 cm^3
• Polarizability: 45.86178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• 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: ≥98%