[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

C43H71O23+ — CID 162812684

About [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162812684) has the molecular formula C43H71O23+ and a molecular weight of 956.02 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162812684
• Molecular Formula: C43H71O23+
• Molecular Weight: 956.02 g/mol
• Exact Mass: 955.44
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• 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](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(O)C1O
• InChI: InChI=1S/C43H70O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h5,8,16-28,30-47,49-57H,3-4,6-7,9-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+,30?,31+,32+,33-,34-,35-,36+,37+,38+,39-,40?,41+,42+,43+/m0/s1
• InChIKey: LZQJHGNAODGKFZ-NTIIHYIQSA-O
• XLogP: -5.55
• TPSA: 366.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.02
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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 [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162812684) is [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate 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](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC(O)C1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is LZQJHGNAODGKFZ-NTIIHYIQSA-O. The full InChI is InChI=1S/C43H70O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h5,8,16-28,30-47,49-57H,3-4,6-7,9-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+,30?,31+,32+,33-,34-,35-,36+,37+,38+,39-,40?,41+,42+,43+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 956.02 g/mol, XLogP of -5.55, 13 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxy-5-methoxycyclohexyl)-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162812684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).