2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid

• ChemBase ID: 208273
• 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)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[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/h14,17,20-21,26-27,40H,5-13,15-16H2,1-4H3,(H,32,36)(H,38,39)/t17?,20-,21-,26+,27?,29-,30-,31-/m0/s1
• InChIKey: YXDXMCGMVVZDHT-JDNPBMBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164264183
• PubChem CID: 16402164

CALCULATED PROPERTIES

• Acid pKa: 3.8335135
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.0523746
• LogD (pH = 7.4): -0.52446157
• Log P: 2.7222137
• Molar Refractivity: 147.4136 cm^3
• Polarizability: 58.11438 Å^3
• Polar Surface Area: 164.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds