2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(cyclohexylmethyl)carbamoyl]propanoate

• ChemBase ID: 209579
• Molecular Formular: C32H47NO7
• Molecular Mass: 557.71808
• Monoisotopic Mass: 557.33525285
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC3CCCCC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(CCC(=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)CC[C@]12C)NCC1CCCCC1
• InChI: InChI=1S/C32H47NO7/c1-30-14-12-22(34)16-21(30)8-9-23-24-13-15-32(39,31(24,2)17-25(35)29(23)30)26(36)19-40-28(38)11-10-27(37)33-18-20-6-4-3-5-7-20/h16,20,23-25,29,35,39H,3-15,17-19H2,1-2H3,(H,33,37)/t23-,24-,25-,29+,30-,31-,32-/m0/s1
• InChIKey: CNOMDEXAFZBSGL-ZQIDOJFDSA-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]heptadec-6-en-14-yl]-2-oxoethyl 3-[(cyclohexylmethyl)carbamoyl]propanoate
• 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]heptadec-6-en-14-yl]-2-oxoethyl 3-(cyclohexylmethylcarbamoyl)propanoate

Database IDs

• PubChem SID: 164265489
• PubChem CID: 16402849

CALCULATED PROPERTIES

• Acid pKa: 12.609492
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.072171
• LogD (pH = 7.4): 3.0721686
• Log P: 3.0721712
• Molar Refractivity: 149.9087 cm^3
• Polarizability: 59.1804 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds