(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,13,14-triol

• ChemBase ID: 131404
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@@H]2O)O)C)C1)C
• InChI: InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1
• InChIKey: GUGSXATYPSGVAY-DHKQUUGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,13,14-triol
• IUPAC Traditional name: 5-androstenetriol
• Synonyms: 3β,16α,17β-Trihydroxy-5-androstene; 5-Androstene-3β,16α,17β-triol

Database IDs

• CAS Number: 4150-30-5
• MDL Number: MFCD00199375
• PubChem SID: 162225682
• PubChem CID: 9818021

CALCULATED PROPERTIES

• Acid pKa: 13.623894
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7232738
• LogD (pH = 7.4): 1.7232735
• Log P: 1.7232738
• Molar Refractivity: 86.8427 cm^3
• Polarizability: 34.424397 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• 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