[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate

C50H81O26+ — CID 162804456

About [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate (PubChem CID 162804456) has the molecular formula C50H81O26+ and a molecular weight of 1098.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate
• PubChem CID: 162804456
• Molecular Formula: C50H81O26+
• Molecular Weight: 1098.17 g/mol
• Exact Mass: 1097.50
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(=O)C=CC3CCC(O)C(O)C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)C3CCC(O)CC3)[C@@H](O)[C@H](O)[C@H]2O)CCC1O
• InChI: InChI=1S/C50H80O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h3,11,20-35,37-46,48-56,58-65H,2,4-10,12-19H2,1H3/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,37-,38-,39-,40+,41+,42+,43-,44-,45?,46-,48-,49+,50-/m1/s1
• InChIKey: JPPNMHIMFWYAPV-RDUYHIMSSA-O
• XLogP: -5.47
• TPSA: 413.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.17
LogP ≤ 5	-5.47
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

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,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate (CID 162804456) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate is COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(=O)C=CC3CCC(O)C(O)C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)C3CCC(O)CC3)[C@@H](O)[C@H](O)[C@H]2O)CCC1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate?

The InChIKey is JPPNMHIMFWYAPV-RDUYHIMSSA-O. The full InChI is InChI=1S/C50H80O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52)8-5-21/h3,11,20-35,37-46,48-56,58-65H,2,4-10,12-19H2,1H3/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,37-,38-,39-,40+,41+,42+,43-,44-,45?,46-,48-,49+,50-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate?

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate has a molecular weight of 1098.17 g/mol, XLogP of -5.47, 16 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 162804456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).