ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 204469
• Molecular Formular: C26H44O4
• Molecular Mass: 420.62516
• Monoisotopic Mass: 420.32395989
• SMILES: [C@]12(C([C@H]3C([C@@]4([C@@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CC[C@H]([C@H]1CCC2[C@]1(C)[C@@H](O)CC1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21?,22?,23+,25+,26-/m1/s1
• InChIKey: ZFVNCIMEWULGEX-OXEPHWHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: ethyl (4R)-4-[(2S,5R,7S,10R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate

Database IDs

• PubChem SID: 164260379
• PubChem CID: 16401142

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.293961
• LogD (pH = 7.4): 4.293961
• Log P: 4.293961
• Molar Refractivity: 118.7145 cm^3
• Polarizability: 47.70276 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds