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

• ChemBase ID: 209431
• Molecular Formular: C31H45NO8
• Molecular Mass: 559.6909
• Monoisotopic Mass: 559.31451741
• 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)CC2)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[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C31H45NO8/c1-5-18(2)27(28(37)38)32-25(35)8-9-26(36)40-17-24(34)31(39)15-12-23-21-7-6-19-16-20(33)10-13-29(19,3)22(21)11-14-30(23,31)4/h16,18,21-23,27,39H,5-15,17H2,1-4H3,(H,32,35)(H,37,38)/t18?,21-,22+,23+,27?,29+,30+,31+/m1/s1
• InChIKey: CKUPKSMEYGZKGK-TVGOBPOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[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,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[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: 164265341
• PubChem CID: 16402774

CALCULATED PROPERTIES

• Acid pKa: 3.8335135
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.9756252
• LogD (pH = 7.4): 0.39878908
• Log P: 3.6454642
• Molar Refractivity: 146.7463 cm^3
• Polarizability: 57.99647 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds