3-hydroxy-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)butanoic acid

• ChemBase ID: 208179
• Molecular Formular: C29H41NO9
• Molecular Mass: 547.63714
• Monoisotopic Mass: 547.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(O)C)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
• InChI: InChI=1S/C29H41NO9/c1-16(31)25(26(36)37)30-23(34)6-7-24(35)39-15-22(33)29(38)13-10-21-19-5-4-17-14-18(32)8-11-27(17,2)20(19)9-12-28(21,29)3/h14,16,19-21,25,31,38H,4-13,15H2,1-3H3,(H,30,34)(H,36,37)/t16?,19-,20+,21+,25?,27+,28+,29+/m1/s1
• InChIKey: SYJFEZXIMZBLMC-DUAMCYRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-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)butanoic acid
• IUPAC Traditional name: 3-hydroxy-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)butanoic acid

Database IDs

• PubChem SID: 164264089
• PubChem CID: 16402116

CALCULATED PROPERTIES

• Acid pKa: 3.5190237
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.29031676
• LogD (pH = 7.4): -1.6865569
• Log P: 1.6830654
• Molar Refractivity: 139.1122 cm^3
• Polarizability: 54.995403 Å^3
• Polar Surface Area: 167.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds