1-[(1R,2S,6S,7S,10S,11R)-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: 294008
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: CC(=O)[C@@]12OC1C[C@H]1[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]21C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC3[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-PUNTUCFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S,6S,7S,10S,11R)-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-[(1R,2S,6S,7S,10S,11R)-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: 16a,17-Epoxy-3b-hydroxypregn-5-en-20-one

Database IDs

• CAS Number: 974-23-2
• MDL Number: MFCD00135147
• PubChem SID: 180679539
• PubChem CID: 45108222

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

Product Information

• Purity: 95+%