1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate

C73H114O42 — CID 162807425

About 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate

1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate (PubChem CID 162807425) has the molecular formula C73H114O42 and a molecular weight of 1663.67 g/mol. Its IUPAC name is 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate
• PubChem CID: 162807425
• Molecular Formula: C73H114O42
• Molecular Weight: 1663.67 g/mol
• Exact Mass: 1662.68
• IUPAC Name: 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate
• SMILES: O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(O)CC(OC4OC(COC(=O)CCC(=O)OCC5OC(OC6CCC(C7OC8CC(OC9OC(CO)C(O)C(O)C9O)CC(O)C8C(=O)C7OC7OC(CO)C(O)C(O)C7O)CC6)C(O)C(O)C5O)C(O)C(O)C4O)CC3OC2C2CC(O)C(O)C(O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C73H114O42/c74-20-40-50(85)56(91)61(96)70(110-40)106-31-16-34(78)48-38(18-31)108-67(68(55(48)90)115-73-65(100)57(92)51(86)41(21-75)111-73)26-4-8-29(9-5-26)104-69-62(97)58(93)52(87)42(112-69)22-102-46(82)11-12-47(83)103-23-43-53(88)59(94)63(98)71(113-43)105-30-15-33(77)32-19-39(66(107-37(32)17-30)27-13-35(79)49(84)36(80)14-27)109-72-64(99)60(95)54(89)44(114-72)24-101-45(81)10-3-25-1-6-28(76)7-2-25/h3,10,25-44,48-54,56-80,84-89,91-100H,1-2,4-9,11-24H2
• InChIKey: AXVCBSJDKYREMY-UHFFFAOYSA-N
• XLogP: -10.83
• TPSA: 672.02 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.67
LogP ≤ 5	-10.83
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The IUPAC name of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate (CID 162807425) is 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate.

What is the SMILES notation for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The canonical SMILES for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate is O=C(C=CC1CCC(O)CC1)OCC1OC(OC2CC3C(O)CC(OC4OC(COC(=O)CCC(=O)OCC5OC(OC6CCC(C7OC8CC(OC9OC(CO)C(O)C(O)C9O)CC(O)C8C(=O)C7OC7OC(CO)C(O)C(O)C7O)CC6)C(O)C(O)C5O)C(O)C(O)C4O)CC3OC2C2CC(O)C(O)C(O)C2)C(O)C(O)C1O.

What is the InChIKey of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The InChIKey is AXVCBSJDKYREMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H114O42/c74-20-40-50(85)56(91)61(96)70(110-40)106-31-16-34(78)48-38(18-31)108-67(68(55(48)90)115-73-65(100)57(92)51(86)41(21-75)111-73)26-4-8-29(9-5-26)104-69-62(97)58(93)52(87)42(112-69)22-102-46(82)11-12-47(83)103-23-43-53(88)59(94)63(98)71(113-43)105-30-15-33(77)32-19-39(66(107-37(32)17-30)27-13-35(79)49(84)36(80)14-27)109-72-64(99)60(95)54(89)44(114-72)24-101-45(81)10-3-25-1-6-28(76)7-2-25/h3,10,25-44,48-54,56-80,84-89,91-100H,1-2,4-9,11-24H2.

What are the key properties of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate has a molecular weight of 1663.67 g/mol, XLogP of -10.83, 25 rotatable bonds, 23 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]cyclohexyl]oxyoxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-7-yl]oxy]oxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 162807425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).