(E)-{1-[(1S,2R,5S,10R,11S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]ethylidene}amino acetate

• ChemBase ID: 209602
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)C)CC3)C)CC2)/C(=N/OC(=O)C)/C)C
• Canonical SMILES: CC(=O)O/N=C(/C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)\C
• InChI: InChI=1S/C25H35NO4/c1-15(26-30-17(3)28)21-8-9-22-20-7-6-18-14-19(29-16(2)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6,8,19-20,22-23H,7,9-14H2,1-5H3/b26-15+/t19-,20-,22-,23-,24-,25+/m0/s1
• InChIKey: IYRSSYWRXNNHCW-MAUFGBBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-{1-[(1S,2R,5S,10R,11S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethylidene}amino acetate
• IUPAC Traditional name: (E)-{1-[(1S,2R,5S,10R,11S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]ethylidene}amino acetate

Database IDs

• PubChem SID: 164265512
• PubChem CID: 16402862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0248103
• LogD (pH = 7.4): 4.025239
• Log P: 4.025244
• Molar Refractivity: 116.7573 cm^3
• Polarizability: 45.634014 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds