1-{2-[(2R,14R,15S)-14,17-dihydroxy-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: 211250
• Molecular Formular: C29H37NO10
• Molecular Mass: 559.60478
• Monoisotopic Mass: 559.24174639
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)ON3C(=O)CCC3=O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C29H37NO10/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/h13,18-20,26,32,38H,3-12,14-15H2,1-2H3/t18?,19?,20?,26?,27-,28-,29-/m0/s1
• InChIKey: LMIRQZZJACVUIA-HBUZIBEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2R,14R,15S)-14,17-dihydroxy-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-[(2R,14R,15S)-14,17-dihydroxy-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: 164267160
• PubChem CID: 16403751

CALCULATED PROPERTIES

• Acid pKa: 12.610235
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.91073996
• LogD (pH = 7.4): 0.91073734
• Log P: 0.91073996
• Molar Refractivity: 137.9986 cm^3
• Polarizability: 54.657333 Å^3
• Polar Surface Area: 164.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds