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

• ChemBase ID: 185054
• Molecular Formular: C26H39NO6
• Molecular Mass: 461.59096
• Monoisotopic Mass: 461.27773797
• SMILES: [C@]1([C@]2(O1)[C@@]1(C(C3C([C@@]4(C(CC(OC(=O)C)CC4)CC3)C)CC1)CC2)C)(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@]1(O[C@]21CCC1[C@]2(C)CCC2C1CCC1[C@]2(C)CCC(C1)OC(=O)C)C(=O)N
• InChI: InChI=1S/C26H39NO6/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/h16-20H,5-14H2,1-4H3,(H2,27,29)/t16?,17?,18?,19?,20?,23-,24-,25+,26+/m0/s1
• InChIKey: IJGRNPPRKDQZNS-JSSITIIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,2'S,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]heptadecane]-3-carboxylate
• IUPAC Traditional name: ethyl (2R,2'S,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]heptadecane]-3-carboxylate

Database IDs

• PubChem SID: 164240964
• PubChem CID: 16396169

CALCULATED PROPERTIES

• Acid pKa: 15.457839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2842712
• LogD (pH = 7.4): 3.2842712
• Log P: 3.2842712
• Molar Refractivity: 119.8238 cm^3
• Polarizability: 48.452816 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds