(1S,2R,10R,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-diene-5,16-dione

• ChemBase ID: 305605
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C=C2)[C@H]2[C@](C(=O)C1)([C@H](CC2)[C@H](O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1
• InChIKey: AXIMAQIOARWDAI-LYJJHTRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-diene-5,16-dione
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-14-[(1R)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-diene-5,16-dione
• Synonyms: 20R-Hydroxypregna-4,6-diene-3,12-dione; 21-Deoxyneridienone B

Database IDs

• CAS Number: 924910-83-8

CALCULATED PROPERTIES

• Acid pKa: 15.23578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9118986
• LogD (pH = 7.4): 2.9118986
• Log P: 2.9118986
• Molar Refractivity: 95.5432 cm^3
• Polarizability: 36.772232 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder