6-({6-[(6-{[(2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

• ChemBase ID: 204736
• Molecular Formular: C49H76O20
• Molecular Mass: 985.11574
• Monoisotopic Mass: 984.49299483
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)O)(CCC2[C@@]3([C@@H](C[C@@H](OC4OC(C(C(C4)O)OC4OC(C(C(C4)O)OC4OC(C(OC5C(C(C(C(O5)CO)O)O)O)C(C4)OC(=O)C)C)C)C)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)C(C(C1O)O)O
• InChI: InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21?,22?,23?,26-,27+,28?,29-,30?,31?,32+,33?,34?,36?,37?,38?,39+,40?,41?,42?,43?,44?,45?,46?,47+,48-,49+/m1/s1
• InChIKey: XVAPNQFQPDAROQ-YPDIZGGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({6-[(6-{[(2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate
• IUPAC Traditional name: 6-({6-[(6-{[(2S,5S,7R,10R,11S,13S,14R,15R)-11,13-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-2-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl acetate

Database IDs

• PubChem SID: 164260646
• PubChem CID: 16401200

CALCULATED PROPERTIES

• Acid pKa: 6.8310237
• H Acceptors: 18
• H Donor: 8
• LogD (pH = 5.5): 0.8664389
• LogD (pH = 7.4): 0.21535344
• Log P: 0.8862227
• Molar Refractivity: 234.831 cm^3
• Polarizability: 96.60534 Å^3
• Polar Surface Area: 288.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds