methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoate

• ChemBase ID: 118951
• Molecular Formular: C25H40O3
• Molecular Mass: 388.5833
• Monoisotopic Mass: 388.29774514
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)OC)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=C2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1
• InChIKey: IMNIZYXAQQBADI-OZECAXSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoate
• IUPAC Traditional name: methyl (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoate
• Synonyms: (R)-methyl 4-((3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate; 3β-Hydroxychol-5-en-24-oic acid methyl ester; 5-胆烯-24-酸-3β-醇甲酯; 3β-羟基胆-5-烯-24-酸甲酯

Database IDs

• CAS Number: 20231-57-6
• MDL Number: MFCD00056430
• PubChem SID: 162102967
• PubChem CID: 11153463

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.762385
• LogD (pH = 7.4): 4.762385
• Log P: 4.762385
• Molar Refractivity: 113.3004 cm^3
• Polarizability: 45.00315 Å^3
• Polar Surface Area: 46.53 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