ethyl (2R,2'R,15'S)-5'-methoxy-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-5',7'-diene-4-carboxylate

• ChemBase ID: 184890
• Molecular Formular: C26H36O5
• Molecular Mass: 428.56104
• Monoisotopic Mass: 428.25627425
• SMILES: [C@]12([C@@]3(C(C4C([C@@]5(C(=CC4)C=C(CC5)OC)C)CC3)CC2)C)OC(=O)C(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C[C@]2(OC1=O)CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(=C1)OC
• InChI: InChI=1S/C26H36O5/c1-5-30-22(27)19-15-26(31-23(19)28)13-10-21-18-7-6-16-14-17(29-4)8-11-24(16,2)20(18)9-12-25(21,26)3/h6,14,18-21H,5,7-13,15H2,1-4H3/t18?,19?,20?,21?,24-,25-,26+/m0/s1
• InChIKey: ISJDXRXJTVVHGY-WIAFXLKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,2'R,15'S)-5'-methoxy-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-diene-4-carboxylate
• IUPAC Traditional name: ethyl (2R,2'R,15'S)-5'-methoxy-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-5',7'-diene-4-carboxylate

Database IDs

• PubChem SID: 164240800
• PubChem CID: 16396115

CALCULATED PROPERTIES

• Acid pKa: 11.844096
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.938325
• LogD (pH = 7.4): 3.9383097
• Log P: 3.9383252
• Molar Refractivity: 119.4716 cm^3
• Polarizability: 46.717567 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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