ethyl (4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 210617
• Molecular Formular: C26H44O5
• Molecular Mass: 436.62456
• Monoisotopic Mass: 436.31887451
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H]3O)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]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)CC2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChIKey: FPDXMWHJGOCDQJ-FBJWDKEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: ethyl (4R)-4-[(1S,2S,5R,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate

Database IDs

• PubChem SID: 164266527
• PubChem CID: 16403395

CALCULATED PROPERTIES

• Acid pKa: 18.296339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9851959
• LogD (pH = 7.4): 2.9851964
• Log P: 2.9851964
• Molar Refractivity: 120.307 cm^3
• Polarizability: 48.330376 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds