(1S,10S,11S,14R,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl pentanoate

• ChemBase ID: 262351
• Molecular Formular: C26H38O6
• Molecular Mass: 446.57632
• Monoisotopic Mass: 446.26683894
• SMILES: [C@@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H](C3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CCC12C)C(=O)CO
• InChI: InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24?,25+,26-/m0/s1
• InChIKey: FZCHYNWYXKICIO-NIIFGWTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S,11S,14R,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl pentanoate
• IUPAC Traditional name: (1S,10S,11S,14R,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl pentanoate
• Synonyms: (1S,2R,10S,11S,14R,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl pentanoate

Database IDs

• MDL Number: MFCD13196627
• PubChem SID: 164318261
• PubChem CID: 45792037

CALCULATED PROPERTIES

• Acid pKa: 13.74823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.305965
• LogD (pH = 7.4): 3.3059647
• Log P: 3.305965
• Molar Refractivity: 120.3804 cm^3
• Polarizability: 47.6359 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%