(1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-6,13-dien-5-one

• ChemBase ID: 306144
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@@H](C1)O)(C(=CC2)C(=O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=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/h6,10,15,17-19,24H,4-5,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1
• InChIKey: ZTDAXWJYRPVTPO-GGLFOPPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,13-dien-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,15S,16R)-14-acetyl-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,13-dien-5-one
• Synonyms: 6,7-Dihydroneridienone A

Database IDs

• CAS Number: 72959-46-7

CALCULATED PROPERTIES

• Acid pKa: 14.612525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.768181
• LogD (pH = 7.4): 2.768181
• Log P: 2.768181
• Molar Refractivity: 95.0967 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