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

• ChemBase ID: 182748
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)/C(=N\NC(=O)OCC)/C)C
• Canonical SMILES: CCOC(=O)N/N=C(\C1=CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)/C
• InChI: InChI=1S/C26H38N2O4/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/h7,9,19-20,22-23H,6,8,10-15H2,1-5H3,(H,28,30)/b27-16-/t19?,20?,22?,23?,25-,26+/m0/s1
• InChIKey: BHLVYDMAVBWYJH-CLLPNOPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238658
• PubChem CID: 16395525

CALCULATED PROPERTIES

• Acid pKa: 10.622136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2720966
• LogD (pH = 7.4): 4.271951
• Log P: 4.272183
• Molar Refractivity: 125.0793 cm^3
• Polarizability: 48.614403 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