(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate

• ChemBase ID: 211875
• Molecular Formular: C27H35NO7
• Molecular Mass: 485.5693
• Monoisotopic Mass: 485.24135247
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCC(=O)O[C@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C
• Canonical SMILES: O=C(O[C@@H]1CC[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/C27H35NO7/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/h15,18-21H,3-14H2,1-2H3/t18-,19-,20-,21+,26-,27-/m0/s1
• InChIKey: DJWFGVOOMBXVAG-BEOOSWCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 2,5-dioxopyrrolidin-1-yl butanedioate

Database IDs

• PubChem SID: 164267785
• PubChem CID: 16404125

CALCULATED PROPERTIES

• Acid pKa: 17.691214
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0009968
• LogD (pH = 7.4): 3.0009968
• Log P: 3.0009968
• Molar Refractivity: 125.0284 cm^3
• Polarizability: 49.54013 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