(3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine

C46H66N2O43S4-6 — CID 172937677

About (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine

(3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine (PubChem CID 172937677) has the molecular formula C46H66N2O43S4-6 and a molecular weight of 1463.27 g/mol. Its IUPAC name is (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine.

Molecular Properties

• Compound Name: (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine
• PubChem CID: 172937677
• Molecular Formula: C46H66N2O43S4-6
• Molecular Weight: 1463.27 g/mol
• Exact Mass: 1462.20
• IUPAC Name: (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine
• SMILES: C#CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](OC)[C@H](O)C3C)[C@H](O)C2O)[C@@H]1O.C#CCON.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OC3[C@@H](COS(=O)(=O)[O-])O[C@@H](C=O)[C@H]3O)C(O)[C@H]2O)C(C)[C@H]1O
• InChI: InChI=1S/C23H35NO21S2.C20H32O21S2.C3H5NO/c1-4-5-38-24-6-10-14(26)18(12(41-10)8-40-47(34,35)36)43-23-16(28)15(27)19(20(45-23)21(29)30)44-22-9(2)13(25)17(37-3)11(42-22)7-39-46(31,32)33;1-6-10(22)14(34-2)8(4-35-42(28,29)30)38-19(6)40-16-12(24)13(25)20(41-17(16)18(26)27)39-15-9(5-36-43(31,32)33)37-7(3-21)11(15)23;1-2-3-5-4/h1,6,9-20,22-23,25-28H,5,7-8H2,2-3H3,(H,29,30)(H,31,32,33)(H,34,35,36);3,6-17,19-20,22-25H,4-5H2,1-2H3,(H,26,27)(H,28,29,30)(H,31,32,33);1H,3-4H2/p-6/b24-6-;;/t9?,10-,11?,12+,13+,14+,15+,16?,17+,18?,19-,20?,22+,23+;6?,7-,8?,9+,10+,11+,12+,13?,14+,15?,16-,17?,19-,20+;/m00./s1
• InChIKey: AVMRKAASDNXLDO-ONPFJMKASA-H
• XLogP: -14.11
• TPSA: 692.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.27
LogP ≤ 5	-14.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine?

The IUPAC name of (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine (CID 172937677) is (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine.

What is the SMILES notation for (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine?

The canonical SMILES for (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine is C#CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](OC)[C@H](O)C3C)[C@H](O)C2O)[C@@H]1O.C#CCON.CO[C@@H]1C(COS(=O)(=O)[O-])O[C@@H](O[C@@H]2C(C(=O)[O-])O[C@@H](OC3[C@@H](COS(=O)(=O)[O-])O[C@@H](C=O)[C@H]3O)C(O)[C@H]2O)C(C)[C@H]1O.

What is the InChIKey of (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine?

The InChIKey is AVMRKAASDNXLDO-ONPFJMKASA-H. The full InChI is InChI=1S/C23H35NO21S2.C20H32O21S2.C3H5NO/c1-4-5-38-24-6-10-14(26)18(12(41-10)8-40-47(34,35)36)43-23-16(28)15(27)19(20(45-23)21(29)30)44-22-9(2)13(25)17(37-3)11(42-22)7-39-46(31,32)33;1-6-10(22)14(34-2)8(4-35-42(28,29)30)38-19(6)40-16-12(24)13(25)20(41-17(16)18(26)27)39-15-9(5-36-43(31,32)33)37-7(3-21)11(15)23;1-2-3-5-4/h1,6,9-20,22-23,25-28H,5,7-8H2,2-3H3,(H,29,30)(H,31,32,33)(H,34,35,36);3,6-17,19-20,22-25H,4-5H2,1-2H3,(H,26,27)(H,28,29,30)(H,31,32,33);1H,3-4H2/p-6/b24-6-;;/t9?,10-,11?,12+,13+,14+,15+,16?,17+,18?,19-,20?,22+,23+;6?,7-,8?,9+,10+,11+,12+,13?,14+,15?,16-,17?,19-,20+;/m00./s1.

What are the key properties of (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine?

(3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine has a molecular weight of 1463.27 g/mol, XLogP of -14.11, 29 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine is sourced from PubChem (CID 172937677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).