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

• ChemBase ID: 183525
• Molecular Formular: C28H42N2O7
• Molecular Mass: 518.64228
• Monoisotopic Mass: 518.29920169
• SMILES: [C@]12([C@]([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)OC(=O)C)(/C(=N\NC(=O)OCC)/C)O)C
• Canonical SMILES: CCOC(=O)N/N=C(\[C@@]1(O)[C@H](OC(=O)C)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)/C
• InChI: InChI=1S/C28H42N2O7/c1-7-35-25(33)30-29-16(2)28(34)24(37-18(4)32)15-23-21-9-8-19-14-20(36-17(3)31)10-12-26(19,5)22(21)11-13-27(23,28)6/h8,20-24,34H,7,9-15H2,1-6H3,(H,30,33)/b29-16-/t20?,21?,22?,23?,24-,26+,27+,28-/m1/s1
• InChIKey: DHSSQAPJYULMBQ-HICZKZTPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239435
• PubChem CID: 16395728

CALCULATED PROPERTIES

• Acid pKa: 10.60471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.040586
• LogD (pH = 7.4): 3.0403512
• Log P: 3.0405917
• Molar Refractivity: 136.1164 cm^3
• Polarizability: 53.986465 Å^3
• Polar Surface Area: 123.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds