(1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl acetate

• ChemBase ID: 208247
• Molecular Formular: C26H40N2O4
• Molecular Mass: 444.6068
• Monoisotopic Mass: 444.29880777
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@@H](OC(=O)C)CC3)CC1)C)CC2)/C(=N\NC(=O)OCC)/C)C
• Canonical SMILES: CCOC(=O)N/N=C(\C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)/C
• InChI: InChI=1S/C26H40N2O4/c1-6-31-24(30)28-27-16(2)21-9-10-22-20-8-7-18-15-19(32-17(3)29)11-13-25(18,4)23(20)12-14-26(21,22)5/h9,18-20,22-23H,6-8,10-15H2,1-5H3,(H,28,30)/b27-16-/t18-,19-,20-,22-,23-,25-,26+/m0/s1
• InChIKey: LOLLQHCJUIEECY-YGEGZOLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl acetate

Database IDs

• PubChem SID: 164264157
• PubChem CID: 16402155

CALCULATED PROPERTIES

• Acid pKa: 10.622136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.677671
• LogD (pH = 7.4): 4.6775303
• Log P: 4.6777625
• Molar Refractivity: 124.2293 cm^3
• Polarizability: 48.85751 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds