2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl heptanoate

• ChemBase ID: 210759
• Molecular Formular: C28H40O6
• Molecular Mass: 472.6136
• Monoisotopic Mass: 472.282489
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCCCCC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C28H40O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-22,25,30,33H,4-10,12,14,16-17H2,1-3H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
• InChIKey: NKPJKKKVDRKVPY-SLPNHVECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl heptanoate
• IUPAC Traditional name: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl heptanoate

Database IDs

• PubChem SID: 164266669
• PubChem CID: 10434956

CALCULATED PROPERTIES

• Acid pKa: 12.610183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.192926
• LogD (pH = 7.4): 4.192923
• Log P: 4.192926
• Molar Refractivity: 130.6757 cm^3
• Polarizability: 51.065315 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds