(2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),6-dien-5-one

• ChemBase ID: 181068
• Molecular Formular: C21H28O4
• Molecular Mass: 344.44462
• Monoisotopic Mass: 344.19875938
• SMILES: C12=CC[C@@]3([C@@](C(=O)CO)(CCC3[C@@H]2CCC2=CC(=O)CC[C@]12C)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17?,19+,20+,21+/m1/s1
• InChIKey: BCFCRXOJOFDUMZ-VSNOEPSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-dien-5-one
• IUPAC Traditional name: (2S,10S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),6-dien-5-one

Database IDs

• PubChem SID: 164236978
• PubChem CID: 16395119

CALCULATED PROPERTIES

• Acid pKa: 12.581433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1783516
• LogD (pH = 7.4): 2.1783488
• Log P: 2.1783516
• Molar Refractivity: 96.6575 cm^3
• Polarizability: 37.39907 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds