1-{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-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate

• ChemBase ID: 209725
• Molecular Formular: C31H39NO10
• Molecular Mass: 585.64206
• Monoisotopic Mass: 585.25739645
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCC(=O)OCC(=O)[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)OC(=O)C
• Canonical SMILES: O=C(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)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C31H39NO10/c1-18(33)41-31(24(35)17-40-27(38)8-9-28(39)42-32-25(36)6-7-26(32)37)15-12-23-21-5-4-19-16-20(34)10-13-29(19,2)22(21)11-14-30(23,31)3/h16,21-23H,4-15,17H2,1-3H3/t21-,22+,23+,29+,30+,31+/m1/s1
• InChIKey: DOSGIOCXLNHNRB-BXPFSADZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{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-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate
• IUPAC Traditional name: 1-{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-oxoethyl} 2,5-dioxopyrrolidin-1-yl butanedioate

Database IDs

• PubChem SID: 164265635
• PubChem CID: 16402921

CALCULATED PROPERTIES

• Acid pKa: 15.598399
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6606302
• LogD (pH = 7.4): 2.6606302
• Log P: 2.6606302
• Molar Refractivity: 145.5576 cm^3
• Polarizability: 57.84026 Å^3
• Polar Surface Area: 150.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds