(1S,2R,5S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 139061
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: CC(C)CCCC(C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)O
• Canonical SMILES: CC(CCCC([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)(O)C)C
• InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: MCKLJFJEQRYRQT-APGJSSKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15S)-14-[(2S)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: 20 α-hydroxycholesterol
• Synonyms: 5-Cholestene-3β,20α-diol; 20α-Hydroxycholesterol; 5-胆甾烯-3β,20α-二醇; 20α-羟基胆固醇

Database IDs

• CAS Number: 516-72-3
• MDL Number: MFCD16661190
• PubChem SID: 24895738; 162233312
• PubChem CID: 121935

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.7976813
• LogD (pH = 7.4): 5.797682
• Log P: 5.797682
• Molar Refractivity: 122.2986 cm^3
• Polarizability: 48.564686 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

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%; 98%
• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C27H46O2