2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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: 208794
• Molecular Formular: C31H41NO11
• Molecular Mass: 603.65734
• Monoisotopic Mass: 603.26796114
• 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)OC(=O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C31H41NO11/c1-17(33)43-31(24(35)16-42-27(39)7-6-25(36)32-23(28(40)41)15-26(37)38)13-10-22-20-5-4-18-14-19(34)8-11-29(18,2)21(20)9-12-30(22,31)3/h14,20-23H,4-13,15-16H2,1-3H3,(H,32,36)(H,37,38)(H,40,41)/t20-,21+,22+,23?,29+,30+,31+/m1/s1
• InChIKey: RBWQCFLZMDHLPU-AFVFNQSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-(acetyloxy)-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: 164264704
• PubChem CID: 16402432

CALCULATED PROPERTIES

• Acid pKa: 3.324209
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -0.6187662
• LogD (pH = 7.4): -3.6277654
• Log P: 2.1127138
• Molar Refractivity: 148.3366 cm^3
• Polarizability: 58.810753 Å^3
• Polar Surface Area: 190.44 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds