(1R,2S,4R,6R,7S,10S,11R)-6-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl acetate

• ChemBase ID: 192411
• Molecular Formular: C26H38N2O5
• Molecular Mass: 458.59032
• Monoisotopic Mass: 458.27807233
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)CC(OC(=O)C)CC5)C)CC3)C[C@H]2O1)C)/C(=N\NC(=O)OCC)/C
• Canonical SMILES: CCOC(=O)N/N=C(\[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CCC(C1)OC(=O)C)/C
• InChI: InChI=1S/C26H38N2O5/c1-6-31-23(30)28-27-15(2)26-22(33-26)14-21-19-8-7-17-13-18(32-16(3)29)9-11-24(17,4)20(19)10-12-25(21,26)5/h7,18-22H,6,8-14H2,1-5H3,(H,28,30)/b27-15-/t18?,19-,20+,21+,22-,24+,25+,26-/m1/s1
• InChIKey: VIKPJRPSXXRSGV-INNQSBTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6R,7S,10S,11R)-6-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate
• IUPAC Traditional name: (1R,2S,4R,6R,7S,10S,11R)-6-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl acetate

Database IDs

• PubChem SID: 164248321
• PubChem CID: 16397838

CALCULATED PROPERTIES

• Acid pKa: 10.611565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7611635
• LogD (pH = 7.4): 3.7609336
• Log P: 3.76117
• Molar Refractivity: 123.4548 cm^3
• Polarizability: 48.843563 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds