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

• ChemBase ID: 209417
• Molecular Formular: C29H37NO9
• Molecular Mass: 543.60538
• Monoisotopic Mass: 543.24683177
• 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)O
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H37NO9/c1-27-12-9-18(31)15-17(27)3-4-19-20(27)10-13-28(2)21(19)11-14-29(28,37)22(32)16-38-25(35)7-8-26(36)39-30-23(33)5-6-24(30)34/h15,19-21,37H,3-14,16H2,1-2H3/t19-,20+,21+,27+,28+,29+/m1/s1
• InChIKey: CBFHDXFEGKQLNJ-YDJYJGKJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265327
• PubChem CID: 16402768

CALCULATED PROPERTIES

• Acid pKa: 12.616948
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2195048
• LogD (pH = 7.4): 2.2195022
• Log P: 2.2195048
• Molar Refractivity: 136.4061 cm^3
• Polarizability: 53.98626 Å^3
• Polar Surface Area: 144.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds