methyl 1-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 210478
• Molecular Formular: C29H41NO6
• Molecular Mass: 499.63894
• Monoisotopic Mass: 499.29338804
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)N1C(C(=O)OC)CCC1)C)C
• Canonical SMILES: COC(=O)C1CCCN1C(=O)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H41NO6/c1-28-14-12-19(31)17-18(28)6-7-20-21-8-9-24(29(21,2)15-13-22(20)28)36-26(33)11-10-25(32)30-16-4-5-23(30)27(34)35-3/h17,20-24H,4-16H2,1-3H3/t20-,21-,22-,23?,24?,28-,29-/m0/s1
• InChIKey: PMHFZUSKNHTIOA-ZPDSOZSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164266388
• PubChem CID: 16403309

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.513452
• LogD (pH = 7.4): 3.513452
• Log P: 3.513452
• Molar Refractivity: 134.2302 cm^3
• Polarizability: 53.098927 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds