(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide

C66H108N6O46S8-6 — CID 172923833

About (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide

(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide (PubChem CID 172923833) has the molecular formula C66H108N6O46S8-6 and a molecular weight of 1978.12 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide
• PubChem CID: 172923833
• Molecular Formula: C66H108N6O46S8-6
• Molecular Weight: 1978.12 g/mol
• Exact Mass: 1976.41
• IUPAC Name: (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide
• SMILES: CCNC(=O)CCS.CCNC(=O)CCSC=CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](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)C1O.CCNC(=O)CCSCC(CO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](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)C1O)SCCC(=O)NCC
• InChI: InChI=1S/C33H57N3O23S4.C28H46N2O22S3.C5H11NOS/c1-5-34-21(37)7-9-60-15-17(61-10-8-22(38)35-6-2)12-52-36-11-18-24(40)28(20(55-18)14-54-63(48,49)50)57-33-26(42)25(41)29(30(59-33)31(43)44)58-32-16(3)23(39)27(51-4)19(56-32)13-53-62(45,46)47;1-4-29-17(31)6-9-53-8-5-7-45-30-10-14-19(33)23(16(48-14)12-47-55(41,42)43)50-28-21(35)20(34)24(25(52-28)26(36)37)51-27-13(2)18(32)22(44-3)15(49-27)11-46-54(38,39)40;1-2-6-5(7)3-4-8/h11,16-20,23-30,32-33,39-42H,5-10,12-15H2,1-4H3,(H,34,37)(H,35,38)(H,43,44)(H,45,46,47)(H,48,49,50);5,8,10,13-16,18-25,27-28,32-35H,4,6-7,9,11-12H2,1-3H3,(H,29,31)(H,36,37)(H,38,39,40)(H,41,42,43);8H,2-4H2,1H3,(H,6,7)/p-6/b36-11-;8-5?,30-10-;/t16?,17?,18-,19?,20+,23+,24?,25+,26?,27+,28-,29-,30?,32-,33+;13?,14-,15?,16+,18+,19?,20+,21?,22+,23-,24-,25?,27-,28+;/m00./s1
• InChIKey: NRCTZFQSNKEOOH-PXMCABQSSA-H
• XLogP: -10.35
• TPSA: 778.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 52
• Rotatable Bonds: 51
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.12
LogP ≤ 5	-10.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide?

The IUPAC name of (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide (CID 172923833) is (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide.

What is the SMILES notation for (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide?

The canonical SMILES for (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide is CCNC(=O)CCS.CCNC(=O)CCSC=CCO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](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)C1O.CCNC(=O)CCSCC(CO/N=C\[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](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)C1O)SCCC(=O)NCC.

What is the InChIKey of (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide?

The InChIKey is NRCTZFQSNKEOOH-PXMCABQSSA-H. The full InChI is InChI=1S/C33H57N3O23S4.C28H46N2O22S3.C5H11NOS/c1-5-34-21(37)7-9-60-15-17(61-10-8-22(38)35-6-2)12-52-36-11-18-24(40)28(20(55-18)14-54-63(48,49)50)57-33-26(42)25(41)29(30(59-33)31(43)44)58-32-16(3)23(39)27(51-4)19(56-32)13-53-62(45,46)47;1-4-29-17(31)6-9-53-8-5-7-45-30-10-14-19(33)23(16(48-14)12-47-55(41,42)43)50-28-21(35)20(34)24(25(52-28)26(36)37)51-27-13(2)18(32)22(44-3)15(49-27)11-46-54(38,39)40;1-2-6-5(7)3-4-8/h11,16-20,23-30,32-33,39-42H,5-10,12-15H2,1-4H3,(H,34,37)(H,35,38)(H,43,44)(H,45,46,47)(H,48,49,50);5,8,10,13-16,18-25,27-28,32-35H,4,6-7,9,11-12H2,1-3H3,(H,29,31)(H,36,37)(H,38,39,40)(H,41,42,43);8H,2-4H2,1H3,(H,6,7)/p-6/b36-11-;8-5?,30-10-;/t16?,17?,18-,19?,20+,23+,24?,25+,26?,27+,28-,29-,30?,32-,33+;13?,14-,15?,16+,18+,19?,20+,21?,22+,23-,24-,25?,27-,28+;/m00./s1.

What are the key properties of (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide?

(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide has a molecular weight of 1978.12 g/mol, XLogP of -10.35, 51 rotatable bonds, 13 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-2,3-bis[[3-(ethylamino)-3-oxopropyl]sulfanyl]propoxyiminomethyl]-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;(3S,4R,6R)-6-[(2R,3R,5S)-5-[(Z)-3-[3-(ethylamino)-3-oxopropyl]sulfanylprop-2-enoxyiminomethyl]-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;N-ethyl-3-sulfanylpropanamide is sourced from PubChem (CID 172923833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).