[(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

C66H103O34+ — CID 162804826

About [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 162804826) has the molecular formula C66H103O34+ and a molecular weight of 1440.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162804826
• Molecular Formula: C66H103O34+
• Molecular Weight: 1440.52 g/mol
• Exact Mass: 1439.63
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CCC(C=CC(=O)OC[C@H]3O[C@@H](OC4CC5C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(O)CC5[OH+]C4C4CCC(O)CC4)[C@H](O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)CC2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C66H102O34/c67-23-43-50(78)54(82)58(86)64(96-43)94-41-21-32(69)20-40-33(41)22-42(61(92-40)30-7-9-31(68)10-8-30)95-66-62(100-65-60(88)56(84)52(80)45(98-65)25-90-48(76)15-5-28-2-12-35(71)37(73)18-28)57(85)53(81)46(99-66)26-91-49(77)16-6-29-3-13-39(38(74)19-29)93-63-59(87)55(83)51(79)44(97-63)24-89-47(75)14-4-27-1-11-34(70)36(72)17-27/h4-6,14-16,27-46,50-74,78-88H,1-3,7-13,17-26H2/p+1/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61?,62-,63-,64-,65+,66-/m1/s1
• InChIKey: BOKXDUGLXPIFRD-GWXXJBMISA-O
• XLogP: -7.12
• TPSA: 549.91 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.52
LogP ≤ 5	-7.12
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 162804826) is [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CCC(C=CC(=O)OC[C@H]3O[C@@H](OC4CC5C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC(O)CC5[OH+]C4C4CCC(O)CC4)[C@H](O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)CC2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

The InChIKey is BOKXDUGLXPIFRD-GWXXJBMISA-O. The full InChI is InChI=1S/C66H102O34/c67-23-43-50(78)54(82)58(86)64(96-43)94-41-21-32(69)20-40-33(41)22-42(61(92-40)30-7-9-31(68)10-8-30)95-66-62(100-65-60(88)56(84)52(80)45(98-65)25-90-48(76)15-5-28-2-12-35(71)37(73)18-28)57(85)53(81)46(99-66)26-91-49(77)16-6-29-3-13-39(38(74)19-29)93-63-59(87)55(83)51(79)44(97-63)24-89-47(75)14-4-27-1-11-34(70)36(72)17-27/h4-6,14-16,27-46,50-74,78-88H,1-3,7-13,17-26H2/p+1/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61?,62-,63-,64-,65+,66-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 1440.52 g/mol, XLogP of -7.12, 22 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[4-[3-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]-3-oxoprop-1-enyl]-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162804826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).