2-(4-{2-[(2R,10S,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-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid

• ChemBase ID: 213390
• Molecular Formular: C31H43NO9
• Molecular Mass: 573.67442
• Monoisotopic Mass: 573.29378196
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(CC)C)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1[C@H]2CCC2=CC(=O)C=C[C@]12C)C
• InChI: InChI=1S/C31H43NO9/c1-5-17(2)27(28(38)39)32-24(36)8-9-25(37)41-16-23(35)31(40)13-11-21-20-7-6-18-14-19(33)10-12-29(18,3)26(20)22(34)15-30(21,31)4/h10,12,14,17,20-22,26-27,34,40H,5-9,11,13,15-16H2,1-4H3,(H,32,36)(H,38,39)/t17?,20-,21?,22-,26?,27?,29-,30-,31-/m0/s1
• InChIKey: GUZLDXZWVDPPFB-ALMYBEBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(2R,10S,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-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(4-{2-[(2R,10S,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-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164269300
• PubChem CID: 16405019

CALCULATED PROPERTIES

• Acid pKa: 3.8335135
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.6646839
• LogD (pH = 7.4): -0.9121523
• Log P: 2.334523
• Molar Refractivity: 149.4321 cm^3
• Polarizability: 58.406647 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds