1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}ethan-1-one

• ChemBase ID: 155504
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: CC(=O)C1(CCC2C1(CCC1C2CCC2C1(CCC(C2)O)C)C)O
• Canonical SMILES: OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3
• InChIKey: LKQDFQLSEHWIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}ethan-1-one
• IUPAC Traditional name: 1-{5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}ethanone
• Synonyms: 17α-Hydroxypregnanolone; 5β-Pregnane-3α,17α-diol-20-one; 3α,17α-Dihydroxy-5β-pregnan-20-one

Database IDs

• CAS Number: 570-52-5
• MDL Number: MFCD00069487
• PubChem SID: 162249642
• PubChem CID: 536976

CALCULATED PROPERTIES

• Acid pKa: 12.699647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2395127
• LogD (pH = 7.4): 3.2395105
• Log P: 3.239513
• Molar Refractivity: 94.3067 cm^3
• Polarizability: 37.801956 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TU4381200
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C21H34O3