2-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 209473
• Molecular Formular: C24H38O5
• Molecular Mass: 406.55552
• Monoisotopic Mass: 406.27192432
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)C[C@H](CC4)O)C)CC2)C[C@H]([C@@]1(C(=O)COC(=O)C)O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)C)C)C)C
• InChI: InChI=1S/C24H38O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h14,16-20,26,28H,5-13H2,1-4H3/t14-,16+,17+,18-,19+,20+,22+,23+,24+/m1/s1
• InChIKey: WAFWZVAYLWXGLG-JHHSESFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265383
• PubChem CID: 11876375

CALCULATED PROPERTIES

• Acid pKa: 12.4738245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.228363
• LogD (pH = 7.4): 3.2283592
• Log P: 3.228363
• Molar Refractivity: 109.632 cm^3
• Polarizability: 44.109413 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds