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

C43H71O24+ — CID 163015400

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

[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (PubChem CID 163015400) has the molecular formula C43H71O24+ and a molecular weight of 972.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]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-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163015400
• Molecular Formula: C43H71O24+
• Molecular Weight: 972.02 g/mol
• Exact Mass: 971.43
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1O
• InChI: InChI=1S/C43H70O24/c1-59-25-9-17(4-6-21(25)48)39-26(63-43-40(36(56)32(52)28(14-45)65-43)67-42-38(58)34(54)31(51)27(13-44)64-42)12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)35(55)33(53)29(66-41)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h3,7,16-29,31-49,51-58H,2,4-6,8-15H2,1H3/p+1/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42+,43-/m1/s1
• InChIKey: RDBJXWKQXDGSFH-ZQHJNBHBSA-O
• XLogP: -6.57
• TPSA: 386.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.02
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]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-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate (CID 163015400) is [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]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-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]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-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CCC1O.

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

The InChIKey is RDBJXWKQXDGSFH-ZQHJNBHBSA-O. The full InChI is InChI=1S/C43H70O24/c1-59-25-9-17(4-6-21(25)48)39-26(63-43-40(36(56)32(52)28(14-45)65-43)67-42-38(58)34(54)31(51)27(13-44)64-42)12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)35(55)33(53)29(66-41)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h3,7,16-29,31-49,51-58H,2,4-6,8-15H2,1H3/p+1/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39?,40-,41-,42+,43-/m1/s1.

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

[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate has a molecular weight of 972.02 g/mol, XLogP of -6.57, 14 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163015400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).