2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase ID: 201482
• Molecular Formular: C23H32O6
• Molecular Mass: 404.49658
• Monoisotopic Mass: 404.21988874
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1[C@H]1C([C@@]3([C@H](CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2C(=O)C[C@]2(C1CC[C@]2(O)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16-,17?,20?,21-,22-,23-/m0/s1
• InChIKey: AZCNJEFLSOQGST-NBEIEYMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164257392
• PubChem CID: 16399858

CALCULATED PROPERTIES

• Acid pKa: 12.60116
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1476405
• LogD (pH = 7.4): 2.1476376
• Log P: 2.1476405
• Molar Refractivity: 104.7996 cm^3
• Polarizability: 41.83601 Å^3
• Polar Surface Area: 97.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds