(2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate

• ChemBase ID: 212933
• Molecular Formular: C27H37NO7
• Molecular Mass: 487.58518
• Monoisotopic Mass: 487.25700253
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCC(=O)OC1[C@@]2(C(C3C([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC1)C
• Canonical SMILES: O=C(OC1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(=O)C2)CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C27H37NO7/c1-26-13-11-17(29)15-16(26)3-4-18-19-5-6-21(27(19,2)14-12-20(18)26)34-24(32)9-10-25(33)35-28-22(30)7-8-23(28)31/h16,18-21H,3-15H2,1-2H3/t16-,18?,19?,20?,21?,26-,27-/m0/s1
• InChIKey: CARPGULQCHTENP-LUYOKZCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate
• IUPAC Traditional name: (2S,7S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate

Database IDs

• PubChem SID: 164268843
• PubChem CID: 16404756

CALCULATED PROPERTIES

• Acid pKa: 17.707747
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0468311
• LogD (pH = 7.4): 3.0468311
• Log P: 3.0468311
• Molar Refractivity: 124.2017 cm^3
• Polarizability: 49.787712 Å^3
• Polar Surface Area: 107.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds