[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

C42H69O21+ — CID 162839832

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162839832) has the molecular formula C42H69O21+ and a molecular weight of 909.99 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162839832
• Molecular Formula: C42H69O21+
• Molecular Weight: 909.99 g/mol
• Exact Mass: 909.43
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=CC1CCC(O)CC1
• InChI: InChI=1S/C42H68O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h4,11,17-28,30-46,48-55H,2-3,5-10,12-16H2,1H3/p+1/t17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39?,40+,41+,42+/m0/s1
• InChIKey: ZJYHSIXQPNGDOG-ZBMXAMTCSA-O
• XLogP: -4.14
• TPSA: 337.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.99
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162839832) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=CC1CCC(O)CC1.

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

The InChIKey is ZJYHSIXQPNGDOG-ZBMXAMTCSA-O. The full InChI is InChI=1S/C42H68O21/c1-17-38(63-29(47)11-4-18-2-7-20(44)8-3-18)34(52)37(55)40(57-17)56-16-28-31(49)33(51)36(54)42(62-28)60-26-14-23-24(58-39(26)19-5-9-21(45)10-6-19)12-22(46)13-25(23)59-41-35(53)32(50)30(48)27(15-43)61-41/h4,11,17-28,30-46,48-55H,2-3,5-10,12-16H2,1H3/p+1/t17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39?,40+,41+,42+/m0/s1.

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

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 909.99 g/mol, XLogP of -4.14, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-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]oxan-3-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162839832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).