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

• ChemBase ID: 133064
• Molecular Formular: C21H34O2
• Molecular Mass: 318.49346
• Monoisotopic Mass: 318.25588033
• SMILES: CC(=O)C1CCC2C1(CCC1C2CCC2C1(CCC(C2)O)C)C
• Canonical SMILES: OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3
• InChIKey: AURFZBICLPNKBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}ethan-1-one
• IUPAC Traditional name: 5-α-dihydropregnenolone
• Synonyms: 3α-Hydroxy-5β-pregnan-20-one; 3α-Hydroxy-5β-tetrahydroprogesterone; Pregnanolone; 5β-Pregnan-3α-ol-20-one

Database IDs

• CAS Number: 128-20-1
• MDL Number: MFCD00067137
• PubChem SID: 24898909; 162227341
• PubChem CID: 262961

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.986938
• LogD (pH = 7.4): 3.986938
• Log P: 3.986938
• Molar Refractivity: 92.9067 cm^3
• Polarizability: 37.18642 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TU4384000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)