(1S,2S,15R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate

• ChemBase ID: 187166
• Molecular Formular: C27H38O7
• Molecular Mass: 474.58642
• Monoisotopic Mass: 474.26175356
• SMILES: C12([C@@](C(C3=CC(=O)OC3)C(C2)OC(=O)C)(CC[C@@H]2[C@@]3(C(CC(OC(=O)C)CC3)CCC12)C)C)O
• Canonical SMILES: CC(=O)OC1CC2([C@](C1C1=CC(=O)OC1)(C)CC[C@H]1C2CCC2[C@]1(C)CCC(C2)OC(=O)C)O
• InChI: InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-20(25)8-10-26(4)24(17-11-23(30)32-14-17)22(34-16(2)29)13-27(21,26)31/h11,18-22,24,31H,5-10,12-14H2,1-4H3/t18?,19?,20-,21?,22?,24?,25-,26+,27?/m0/s1
• InChIKey: ANNNOIZFDGPVNC-VPACOLDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,15R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate
• IUPAC Traditional name: (1S,2S,15R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate

Database IDs

• PubChem SID: 164243076
• PubChem CID: 16396753

CALCULATED PROPERTIES

• Acid pKa: 6.8194776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5477421
• LogD (pH = 7.4): 1.8881136
• Log P: 2.5680466
• Molar Refractivity: 123.4925 cm^3
• Polarizability: 49.54048 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds