1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate

C51H81O29+ — CID 162803993

About 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate

1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate (PubChem CID 162803993) has the molecular formula C51H81O29+ and a molecular weight of 1158.18 g/mol. Its IUPAC name is 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate
• PubChem CID: 162803993
• Molecular Formula: C51H81O29+
• Molecular Weight: 1158.18 g/mol
• Exact Mass: 1157.49
• IUPAC Name: 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate
• SMILES: O=C(CC(=O)OCC1OC(OC2CC(O)C3C(=O)CC(C4CCC(O)CC4)OC3C2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4[OH+]C3C3CC(O)C(O)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C51H80O29/c52-19-3-1-17(2-4-19)28-12-25(56)37-24(55)9-21(10-30(37)75-28)74-50-46(69)43(66)40(63)33(79-50)15-72-36(60)13-35(59)71-14-32-39(62)42(65)45(68)49(78-32)73-16-34-41(64)44(67)47(70)51(80-34)77-31-11-22-23(54)7-20(53)8-29(22)76-48(31)18-5-26(57)38(61)27(58)6-18/h17-24,26-34,37-55,57-58,61-70H,1-16H2/p+1
• InChIKey: ANCNWKKRJOFTSA-UHFFFAOYSA-O
• XLogP: -7.99
• TPSA: 470.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.18
LogP ≤ 5	-7.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate?

The IUPAC name of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate (CID 162803993) is 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate.

What is the SMILES notation for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate?

The canonical SMILES for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate is O=C(CC(=O)OCC1OC(OC2CC(O)C3C(=O)CC(C4CCC(O)CC4)OC3C2)C(O)C(O)C1O)OCC1OC(OCC2OC(OC3CC4C(O)CC(O)CC4[OH+]C3C3CC(O)C(O)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate?

The InChIKey is ANCNWKKRJOFTSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H80O29/c52-19-3-1-17(2-4-19)28-12-25(56)37-24(55)9-21(10-30(37)75-28)74-50-46(69)43(66)40(63)33(79-50)15-72-36(60)13-35(59)71-14-32-39(62)42(65)45(68)49(78-32)73-16-34-41(64)44(67)47(70)51(80-34)77-31-11-22-23(54)7-20(53)8-29(22)76-48(31)18-5-26(57)38(61)27(58)6-18/h17-24,26-34,37-55,57-58,61-70H,1-16H2/p+1.

What are the key properties of 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate?

1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate has a molecular weight of 1158.18 g/mol, XLogP of -7.99, 15 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[6-[[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxycyclohexyl)-4-oxo-2,3,4a,5,6,7,8,8a-octahydrochromen-7-yl]oxy]oxan-2-yl]methyl] propanedioate is sourced from PubChem (CID 162803993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).