(2R,13R,14R,15S)-14-cyano-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 185735
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: [C@]12([C@]([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)O)(C#N)O)C
• Canonical SMILES: N#C[C@@]1(O)[C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C22H31NO4/c1-13(24)27-15-6-8-20(2)14(10-15)4-5-16-17(20)7-9-21(3)18(16)11-19(25)22(21,26)12-23/h4,15-19,25-26H,5-11H2,1-3H3/t15?,16?,17?,18?,19-,20+,21+,22-/m1/s1
• InChIKey: FQCJGWJLPOAZDO-KWOJOGJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,14R,15S)-14-cyano-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,13R,14R,15S)-14-cyano-13,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164241645
• PubChem CID: 16396376

CALCULATED PROPERTIES

• Acid pKa: 11.008872
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9284772
• LogD (pH = 7.4): 1.9283717
• Log P: 1.9284785
• Molar Refractivity: 101.0979 cm^3
• Polarizability: 39.956562 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds