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

• ChemBase ID: 305432
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• 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)CO)C)C
• Canonical SMILES: OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
• InChIKey: NCBLKWGLSQARQJ-BJSXQCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14-[(1S)-1,2-dihydroxyethyl]-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-[(1S)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-diene-5,16-dione
• Synonyms: Neridienone B

Database IDs

• CAS Number: 61671-56-5

CALCULATED PROPERTIES

• Acid pKa: 14.033814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8649886
• LogD (pH = 7.4): 1.8649886
• Log P: 1.8649886
• Molar Refractivity: 97.0869 cm^3
• Polarizability: 37.39907 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder