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)-4-methylpentanoic acid

• ChemBase ID: 209217
• 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)CC(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: CC(CC(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/c1-18(2)15-24(28(37)38)32-26(35)7-8-27(36)40-17-25(34)31(39)14-11-23-21-6-5-19-16-20(33)9-12-29(19,3)22(21)10-13-30(23,31)4/h16,18,21-24,39H,5-15,17H2,1-4H3,(H,32,35)(H,37,38)/t21-,22+,23+,24?,29+,30+,31+/m1/s1
• InChIKey: AITKVSVHJLXLNM-LVQQWESWSA-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)-4-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)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164265127
• PubChem CID: 16402665

CALCULATED PROPERTIES

• Acid pKa: 3.8372095
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.9012418
• LogD (pH = 7.4): 0.32260874
• Log P: 3.5675106
• Molar Refractivity: 146.8233 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