(1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 185277
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: [C@@]12(C(CC(OC(=O)C)CC2)(CCC2C3([C@@]([C@H](C4OC(=O)C=C4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: N#C[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1C=CC(=O)O1)C)OC(=O)C
• InChI: InChI=1S/C25H33NO6/c1-15(27)31-16-5-10-23(14-26)17-6-9-22(2)19(20-3-4-21(28)32-20)8-12-25(22,30)18(17)7-11-24(23,29)13-16/h3-4,16-20,29-30H,5-13H2,1-2H3/t16?,17-,18?,19-,20?,22+,23-,24?,25?/m0/s1
• InChIKey: SHENECVDVUHQOP-KXAJBXPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2R,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164241187
• PubChem CID: 16396239

CALCULATED PROPERTIES

• Acid pKa: 7.604619
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8517507
• LogD (pH = 7.4): 1.6446258
• Log P: 1.8551489
• Molar Refractivity: 114.9559 cm^3
• Polarizability: 45.567814 Å^3
• Polar Surface Area: 116.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds