(1S,2S,4R,6S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

• ChemBase ID: 127270
• Molecular Formular: C19H30OS
• Molecular Mass: 306.5059
• Monoisotopic Mass: 306.20173658
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC1[C@@]3(C[C@@H]2[C@H](C1)S2)C
• Canonical SMILES: O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)C[C@H]1S[C@H]1C2
• InChI: InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18-,19-/m0/s1
• InChIKey: OBMLHUPNRURLOK-XZIWUYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R,6S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.0^2,^8.0^4,^6.0^1^2,^1^6]octadecan-15-ol
• IUPAC Traditional name: epitiostanol
• Synonyms: 2,3-Epithioandrostan-17-ol; Epitiostanol

Database IDs

• CAS Number: 2363-58-8
• PubChem SID: 162221591
• PubChem CID: 3243; 9875022
• Wikipedia Title: Epitiostanol

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8185675
• LogD (pH = 7.4): 3.8185675
• Log P: 3.8185675
• Molar Refractivity: 88.7126 cm^3
• Polarizability: 35.769405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true