ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-3-carboxylate

• ChemBase ID: 185087
• Molecular Formular: C26H37NO6
• Molecular Mass: 459.57508
• Monoisotopic Mass: 459.26208791
• SMILES: [C@]1([C@]2(O1)[C@@]1(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC1)CC2)C)(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]1(O[C@]21CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)C(=O)N
• InChI: InChI=1S/C26H37NO6/c1-5-31-22(30)26(21(27)29)25(33-26)13-10-20-18-7-6-16-14-17(32-15(2)28)8-11-23(16,3)19(18)9-12-24(20,25)4/h6,17-20H,5,7-14H2,1-4H3,(H2,27,29)/t17?,18?,19?,20?,23-,24-,25+,26+/m0/s1
• InChIKey: QJQTUBVOEIHWIT-QNQOTARISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-3-carboxylate
• IUPAC Traditional name: ethyl (2R,2'R,3R,15'S)-5'-(acetyloxy)-3-carbamoyl-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-3-carboxylate

Database IDs

• PubChem SID: 164240997
• PubChem CID: 16396178

CALCULATED PROPERTIES

• Acid pKa: 15.430138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8786917
• LogD (pH = 7.4): 2.8786917
• Log P: 2.8786917
• Molar Refractivity: 120.6738 cm^3
• Polarizability: 48.206596 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds