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

• ChemBase ID: 215636
• Molecular Formular: C29H43NO8
• Molecular Mass: 533.65362
• Monoisotopic Mass: 533.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CO)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)(C)C
• InChI: InChI=1S/C29H43NO8/c1-26(2,16-31)30-23(35)7-8-24(36)38-15-22(34)29(37)12-10-20-19-6-5-17-13-18(32)9-11-27(17,3)25(19)21(33)14-28(20,29)4/h13,19-21,25,31,33,37H,5-12,14-16H2,1-4H3,(H,30,35)/t19?,20?,21?,25?,27-,28-,29-/m0/s1
• InChIKey: FLRUXAUWDKIEPL-AWFCWSLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,14R,15S)-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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(2R,14R,15S)-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-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164271546
• PubChem CID: 16406205

CALCULATED PROPERTIES

• Acid pKa: 12.605183
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.96493757
• LogD (pH = 7.4): 0.964935
• Log P: 0.96493775
• Molar Refractivity: 139.513 cm^3
• Polarizability: 55.048027 Å^3
• Polar Surface Area: 150.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds