3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C63H99O36+ — CID 162828658

About 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162828658) has the molecular formula C63H99O36+ and a molecular weight of 1432.45 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162828658
• Molecular Formula: C63H99O36+
• Molecular Weight: 1432.45 g/mol
• Exact Mass: 1431.59
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C5CCC(O[C@@H]6O[C@H](COC(=O)C7CCC(O)CC7)[C@@H](O)[C@H](O)[C@H]6O)CC5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)C5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]4O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C63H98O36/c64-27-7-1-23(2-8-27)57(84)88-20-38-45(74)48(77)52(81)60(95-38)91-29-11-5-25(6-12-29)59(86)90-22-40-47(76)51(80)56(99-62-54(83)50(79)46(75)39(97-62)21-89-58(85)24-3-9-28(65)10-4-24)63(98-40)92-30-15-32(66)31-17-36(55(93-35(31)16-30)26-13-33(67)43(72)34(68)14-26)94-61-53(82)49(78)44(73)37(96-61)19-87-42(71)18-41(69)70/h23-40,43-56,60-68,72-83H,1-22H2,(H,69,70)/p+1/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,43?,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55?,56-,60-,61-,62+,63-/m1/s1
• InChIKey: FYACCBOGFLRXCK-KUOKLCEASA-O
• XLogP: -7.73
• TPSA: 573.05 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.45
LogP ≤ 5	-7.73
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162828658) is 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C5CCC(O[C@@H]6O[C@H](COC(=O)C7CCC(O)CC7)[C@@H](O)[C@H](O)[C@H]6O)CC5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)C5CCC(O)CC5)[C@@H](O)[C@H](O)[C@H]4O)CC3[OH+]C2C2CC(O)C(O)C(O)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is FYACCBOGFLRXCK-KUOKLCEASA-O. The full InChI is InChI=1S/C63H98O36/c64-27-7-1-23(2-8-27)57(84)88-20-38-45(74)48(77)52(81)60(95-38)91-29-11-5-25(6-12-29)59(86)90-22-40-47(76)51(80)56(99-62-54(83)50(79)46(75)39(97-62)21-89-58(85)24-3-9-28(65)10-4-24)63(98-40)92-30-15-32(66)31-17-36(55(93-35(31)16-30)26-13-33(67)43(72)34(68)14-26)94-61-53(82)49(78)44(73)37(96-61)19-87-42(71)18-41(69)70/h23-40,43-56,60-68,72-83H,1-22H2,(H,69,70)/p+1/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,43?,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55?,56-,60-,61-,62+,63-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1432.45 g/mol, XLogP of -7.73, 22 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxy-6-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxycyclohexanecarbonyl)oxymethyl]oxan-2-yl]oxycyclohexanecarbonyl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162828658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).