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)butanedioic acid

• ChemBase ID: 209193
• Molecular Formular: C29H39NO10
• Molecular Mass: 561.62066
• Monoisotopic Mass: 561.25739645
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C(=O)O)(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)CC(=O)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
• InChI: InChI=1S/C29H39NO10/c1-27-10-7-17(31)13-16(27)3-4-18-19(27)8-11-28(2)20(18)9-12-29(28,39)22(32)15-40-25(36)6-5-23(33)30-21(26(37)38)14-24(34)35/h13,18-21,39H,3-12,14-15H2,1-2H3,(H,30,33)(H,34,35)(H,37,38)/t18-,19+,20+,21?,27+,28+,29+/m1/s1
• InChIKey: HXFUJZUMEQLQDU-DMBXBNLQSA-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)butanedioic 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)butanedioic acid

Database IDs

• PubChem SID: 164265103
• PubChem CID: 16402652

CALCULATED PROPERTIES

• Acid pKa: 3.324209
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.0598917
• LogD (pH = 7.4): -4.0688934
• Log P: 1.6715885
• Molar Refractivity: 139.1851 cm^3
• Polarizability: 54.9552 Å^3
• Polar Surface Area: 184.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds