1-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate

• ChemBase ID: 209546
• Molecular Formular: C29H35NO10
• Molecular Mass: 557.5889
• Monoisotopic Mass: 557.22609633
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)ON3C(=O)CCC3=O)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H35NO10/c1-27-11-9-17(31)13-16(27)3-4-18-19-10-12-29(38,28(19,2)14-20(32)26(18)27)21(33)15-39-24(36)7-8-25(37)40-30-22(34)5-6-23(30)35/h9,11,13,18-20,26,32,38H,3-8,10,12,14-15H2,1-2H3/t18-,19-,20-,26+,27-,28-,29-/m0/s1
• InChIKey: SZMXBLNRSKSXJT-UVLJTUKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate
• IUPAC Traditional name: 1-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate

Database IDs

• PubChem SID: 164265456
• PubChem CID: 16402835

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.90856344
• LogD (pH = 7.4): 0.9085608
• Log P: 0.9085635
• Molar Refractivity: 139.0919 cm^3
• Polarizability: 54.407516 Å^3
• Polar Surface Area: 164.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 12.610181

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds