(1S,2S,5R,7S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl benzoate

• ChemBase ID: 208892
• Molecular Formular: C29H40O4
• Molecular Mass: 452.6255
• Monoisotopic Mass: 452.29265976
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)c5ccccc5)CC4)CC3)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: C[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H40O4/c1-18-16-25-23-11-10-21-17-22(33-26(31)20-8-6-5-7-9-20)12-14-27(21,3)24(23)13-15-28(25,4)29(18,32)19(2)30/h5-9,18,21-25,32H,10-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,27+,28+,29+/m1/s1
• InChIKey: ILGNRIAATVOZEW-KNRJNSNVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264802
• PubChem CID: 16402485

CALCULATED PROPERTIES

• Acid pKa: 12.555816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0997853
• LogD (pH = 7.4): 6.0997825
• Log P: 6.0997853
• Molar Refractivity: 128.6003 cm^3
• Polarizability: 51.198032 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds