5-(acetyloxy)-6-{[(1S,2R,7S,14R,15R)-2-formyl-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

• ChemBase ID: 216870
• Molecular Formular: C35H48O11
• Molecular Mass: 644.74902
• Monoisotopic Mass: 644.31966236
• SMILES: C12([C@@]([C@H](c3coc(=O)cc3)CC2)(CC[C@@H]2[C@@]3([C@H](CC(OC4C(C(C(C(O4)C)OC(=O)C)OC)OC(=O)C)CC3)CCC12)C=O)C)O
• Canonical SMILES: COC1C(OC(=O)C)C(OC2CC[C@]3([C@H](C2)CCC2[C@@H]3CC[C@]3(C2(O)CC[C@H]3c2ccc(=O)oc2)C)C=O)OC(C1OC(=O)C)C
• InChI: InChI=1S/C35H48O11/c1-19-29(44-20(2)37)30(41-5)31(45-21(3)38)32(43-19)46-24-10-14-34(18-36)23(16-24)7-8-27-26(34)11-13-33(4)25(12-15-35(27,33)40)22-6-9-28(39)42-17-22/h6,9,17-19,23-27,29-32,40H,7-8,10-16H2,1-5H3/t19?,23-,24?,25-,26-,27?,29?,30?,31?,32?,33+,34+,35?/m0/s1
• InChIKey: XTEZZAJMGDURLB-YWZMQRQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-6-{[(1S,2R,7S,14R,15R)-2-formyl-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate
• IUPAC Traditional name: 5-(acetyloxy)-6-{[(1S,2R,7S,14R,15R)-2-formyl-11-hydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

Database IDs

• PubChem SID: 164272780
• PubChem CID: 16407048

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.111287
• LogD (pH = 7.4): 3.1112895
• Log P: 3.1112895
• Molar Refractivity: 163.2043 cm^3
• Polarizability: 65.52928 Å^3
• Polar Surface Area: 143.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds