(2S,5S,10R,11S,13S,14R,15R)-5-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-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: 184028
• Molecular Formular: C43H66O15
• Molecular Mass: 822.97514
• Monoisotopic Mass: 822.44017141
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)OC(=O)C)(CCC2[C@@]3(C(C[C@@H](O[C@@H]4O[C@@H](C([C@H](C4)O)OC4O[C@@H](C([C@H](C4)O)OC4O[C@@H]([C@H]([C@H](C4)O)O)C)C)C)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: CC(=O)O[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CCC1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O)O
• InChI: InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25?,26+,27?,28-,29+,30+,31+,32+,34+,35?,36?,37+,38-,39?,40?,41+,42-,43+/m1/s1
• InChIKey: NEBPBFLVSYFRQE-AVWHHVSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10R,11S,13S,14R,15R)-5-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-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: (2S,5S,10R,11S,13S,14R,15R)-5-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-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: 164239938
• PubChem CID: 16395865

CALCULATED PROPERTIES

• Acid pKa: 6.819477
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): 2.6367538
• LogD (pH = 7.4): 1.9771245
• Log P: 2.6570582
• Molar Refractivity: 202.4177 cm^3
• Polarizability: 82.86105 Å^3
• Polar Surface Area: 209.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Genuine Natural Compounds