methyl (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 155298
• Molecular Formular: C25H38O4
• Molecular Mass: 402.56682
• Monoisotopic Mass: 402.2770097
• SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C(=O)C[C@H]2[C@@]1(CCC(=O)C2)C)C
• Canonical SMILES: COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C
• InChI: InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,23+,24+,25-/m1/s1
• InChIKey: UZRRNRRCPZZPNY-AEVHJRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: 5β-Cholanic acid 3,7-dione methyl ester

Database IDs

• CAS Number: 7753-72-2
• MDL Number: MFCD00271381
• PubChem SID: 162249436
• PubChem CID: 14237020

CALCULATED PROPERTIES

• Acid pKa: 19.515993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4522147
• LogD (pH = 7.4): 4.4522147
• Log P: 4.4522147
• Molar Refractivity: 112.0896 cm^3
• Polarizability: 44.76987 Å^3
• Polar Surface Area: 60.44 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%
• Empirical Formula (Hill Notation): C25H38O4