[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C53H85O27+ — CID 162811935

About [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162811935) has the molecular formula C53H85O27+ and a molecular weight of 1154.24 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162811935
• Molecular Formula: C53H85O27+
• Molecular Weight: 1154.24 g/mol
• Exact Mass: 1153.53
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[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)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1O
• InChI: InChI=1S/C53H84O27/c1-70-32-13-23(14-33(71-2)40(32)61)6-12-39(60)72-20-36-42(63)45(66)48(69)52(78-36)80-50-46(67)43(64)37(21-73-38(59)11-5-22-3-8-25(55)9-4-22)79-53(50)76-34-18-27-30(74-49(34)24-7-10-28(57)29(58)15-24)16-26(56)17-31(27)75-51-47(68)44(65)41(62)35(19-54)77-51/h5-6,11-12,22-37,40-58,61-69H,3-4,7-10,13-21H2,1-2H3/p+1/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,40?,41-,42-,43-,44+,45+,46+,47-,48-,49?,50-,51-,52+,53-/m1/s1
• InChIKey: MNUFFGLFJRCDNZ-BGJUCPBCSA-O
• XLogP: -5.29
• TPSA: 422.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.24
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162811935) is [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3[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)C(O)C4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC(OC)C1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is MNUFFGLFJRCDNZ-BGJUCPBCSA-O. The full InChI is InChI=1S/C53H84O27/c1-70-32-13-23(14-33(71-2)40(32)61)6-12-39(60)72-20-36-42(63)45(66)48(69)52(78-36)80-50-46(67)43(64)37(21-73-38(59)11-5-22-3-8-25(55)9-4-22)79-53(50)76-34-18-27-30(74-49(34)24-7-10-28(57)29(58)15-24)16-26(56)17-31(27)75-51-47(68)44(65)41(62)35(19-54)77-51/h5-6,11-12,22-37,40-58,61-69H,3-4,7-10,13-21H2,1-2H3/p+1/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,40?,41-,42-,43-,44+,45+,46+,47-,48-,49?,50-,51-,52+,53-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1154.24 g/mol, XLogP of -5.29, 18 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxycyclohexyl)-7-hydroxy-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]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162811935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).