[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate

C57H90O31 — CID 162872968

About [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate

[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 162872968) has the molecular formula C57H90O31 and a molecular weight of 1271.32 g/mol. Its IUPAC name is [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 162872968
• Molecular Formula: C57H90O31
• Molecular Weight: 1271.32 g/mol
• Exact Mass: 1270.55
• IUPAC Name: [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: CC1OC(OC2C(CO)OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4OC3C3CC(O)C(O)C(O)C3)C(O)C2O)C(O)C(O)C1OC(=O)C=CC1CCC(OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2O)CC1
• InChI: InChI=1S/C57H90O31/c1-21-51(87-39(66)11-5-22-2-7-26(8-3-22)80-55-47(74)44(71)42(69)37(86-55)20-78-38(65)10-6-23-4-9-28(61)29(62)12-23)45(72)49(76)54(79-21)88-53-36(19-59)85-57(50(77)46(53)73)83-34-17-27-32(81-52(34)24-13-30(63)40(67)31(64)14-24)15-25(60)16-33(27)82-56-48(75)43(70)41(68)35(18-58)84-56/h5-6,10-11,21-37,40-64,67-77H,2-4,7-9,12-20H2,1H3
• InChIKey: IDSZBMLKEQXKCC-UHFFFAOYSA-N
• XLogP: -7.26
• TPSA: 499.81 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.32
LogP ≤ 5	-7.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 162872968) is [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate is CC1OC(OC2C(CO)OC(OC3CC4C(OC5OC(CO)C(O)C(O)C5O)CC(O)CC4OC3C3CC(O)C(O)C(O)C3)C(O)C2O)C(O)C(O)C1OC(=O)C=CC1CCC(OC2OC(COC(=O)C=CC3CCC(O)C(O)C3)C(O)C(O)C2O)CC1.

What is the InChIKey of [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is IDSZBMLKEQXKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90O31/c1-21-51(87-39(66)11-5-22-2-7-26(8-3-22)80-55-47(74)44(71)42(69)37(86-55)20-78-38(65)10-6-23-4-9-28(61)29(62)12-23)45(72)49(76)54(79-21)88-53-36(19-59)85-57(50(77)46(53)73)83-34-17-27-32(81-52(34)24-13-30(63)40(67)31(64)14-24)15-25(60)16-33(27)82-56-48(75)43(70)41(68)35(18-58)84-56/h5-6,10-11,21-37,40-64,67-77H,2-4,7-9,12-20H2,1H3.

What are the key properties of [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate?

[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 1271.32 g/mol, XLogP of -7.26, 18 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-[4-[6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 162872968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).