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

• ChemBase ID: 209495
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@@H](C2)O)OC(=O)C)C
• Canonical SMILES: OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22-,23-/m0/s1
• InChIKey: HDEDWNHZBWFQCB-VVCDUNCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17R)-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 acetate
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S,17R)-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 acetate

Database IDs

• PubChem SID: 164265405
• PubChem CID: 11876377

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.7162918
• LogD (pH = 7.4): 1.7162917
• Log P: 1.7162919
• Molar Refractivity: 106.5515 cm^3
• Polarizability: 42.130913 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.748225
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds