1-[(4R,6S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethan-1-one

• ChemBase ID: 155383
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)[C@]12[C@H](O1)CC1C2(CCC2C1CC=C1C2(CCC(C1)O)C)C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14?,15?,16?,17?,18-,19?,20?,21-/m1/s1
• InChIKey: UQVIXFCYKBWZPJ-QJYPHQRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R,6S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4R,6S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethanone
• Synonyms: 3β-Hydroxy-16α,17α-epoxy-5-pregnen-20-one; 16α,17α-Epoxypregnenolone

Database IDs

• CAS Number: 974-23-2
• EC Number: 213-548-2
• MDL Number: MFCD00135147
• PubChem SID: 162249521; 24894584
• PubChem CID: 16219320

CALCULATED PROPERTIES

• Acid pKa: 17.609262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9207332
• LogD (pH = 7.4): 2.9207332
• Log P: 2.9207332
• Molar Refractivity: 93.0081 cm^3
• Polarizability: 36.90501 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 1
• 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
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C21H30O3