ethyl (4S)-4-[(2R,14S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]pentanoate

• ChemBase ID: 182270
• Molecular Formular: C26H42O3
• Molecular Mass: 402.60988
• Monoisotopic Mass: 402.3133952
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(CC4)O)CC3)C)CC2)CC[C@H]1[C@H](CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CC[C@@H]([C@@H]1CCC2[C@]1(C)CCC1C2CCC2=CC(CC[C@]12C)O)C
• InChI: InChI=1S/C26H42O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h16-17,19-23,27H,5-15H2,1-4H3/t17-,19?,20?,21-,22?,23?,25-,26+/m0/s1
• InChIKey: KJDSVVPFPBNSOM-ATAKXMBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4S)-4-[(2R,14S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate
• IUPAC Traditional name: ethyl (4S)-4-[(2R,14S,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]pentanoate

Database IDs

• PubChem SID: 164238180
• PubChem CID: 16395402

CALCULATED PROPERTIES

• Acid pKa: 17.504416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2751
• LogD (pH = 7.4): 5.2751
• Log P: 5.2751
• Molar Refractivity: 117.895 cm^3
• Polarizability: 46.84649 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds