(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide

C59H96N12O30 — CID 118604261

About (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide

(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide (PubChem CID 118604261) has the molecular formula C59H96N12O30 and a molecular weight of 1453.47 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide
• PubChem CID: 118604261
• Molecular Formula: C59H96N12O30
• Molecular Weight: 1453.47 g/mol
• Exact Mass: 1452.64
• IUPAC Name: (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide
• SMILES: CCc1cn(CCCNC(=O)C2O[C@@H](O[C@@H]3C(NC(C)=O)[C@H](O[C@@H]4C(C(=O)NC)O[C@@H](O[C@@H]5C(NC(C)=O)[C@H](C)OC(CO)[C@H]5O)C(O)[C@H]4O)OC(CO)[C@H]3O)C(O)C(O)[C@@H]2O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)NCCCn4cc(CC)nn4)[C@@H](OC)[C@H](O)C3O)C2NC(C)=O)nn1
• InChI: InChI=1S/C59H96N12O30/c1-9-26-17-70(68-66-26)15-11-13-61-53(88)49-46(90-8)37(81)40(84)57(99-49)95-44-33(65-25(6)77)56(93-30(21-74)35(44)79)98-48-39(83)42(86)59(101-51(48)54(89)62-14-12-16-71-18-27(10-2)67-69-71)96-45-32(64-24(5)76)55(92-29(20-73)36(45)80)97-47-38(82)41(85)58(100-50(47)52(87)60-7)94-43-31(63-23(4)75)22(3)91-28(19-72)34(43)78/h17-18,22,28-51,55-59,72-74,78-86H,9-16,19-21H2,1-8H3,(H,60,87)(H,61,88)(H,62,89)(H,63,75)(H,64,76)(H,65,77)/t22-,28?,29?,30?,31?,32?,33?,34+,35+,36+,37+,38+,39?,40?,41?,42?,43+,44+,45+,46-,47-,48-,49?,50?,51?,55-,56-,57+,58+,59+/m0/s1
• InChIKey: SMOCWRVLFOMYLC-AWSRELQKSA-N
• XLogP: -11.45
• TPSA: 589.54 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.47
LogP ≤ 5	-11.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The IUPAC name of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide (CID 118604261) is (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide.

What is the SMILES notation for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The canonical SMILES for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide is CCc1cn(CCCNC(=O)C2O[C@@H](O[C@@H]3C(NC(C)=O)[C@H](O[C@@H]4C(C(=O)NC)O[C@@H](O[C@@H]5C(NC(C)=O)[C@H](C)OC(CO)[C@H]5O)C(O)[C@H]4O)OC(CO)[C@H]3O)C(O)C(O)[C@@H]2O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)NCCCn4cc(CC)nn4)[C@@H](OC)[C@H](O)C3O)C2NC(C)=O)nn1.

What is the InChIKey of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

The InChIKey is SMOCWRVLFOMYLC-AWSRELQKSA-N. The full InChI is InChI=1S/C59H96N12O30/c1-9-26-17-70(68-66-26)15-11-13-61-53(88)49-46(90-8)37(81)40(84)57(99-49)95-44-33(65-25(6)77)56(93-30(21-74)35(44)79)98-48-39(83)42(86)59(101-51(48)54(89)62-14-12-16-71-18-27(10-2)67-69-71)96-45-32(64-24(5)76)55(92-29(20-73)36(45)80)97-47-38(82)41(85)58(100-50(47)52(87)60-7)94-43-31(63-23(4)75)22(3)91-28(19-72)34(43)78/h17-18,22,28-51,55-59,72-74,78-86H,9-16,19-21H2,1-8H3,(H,60,87)(H,61,88)(H,62,89)(H,63,75)(H,64,76)(H,65,77)/t22-,28?,29?,30?,31?,32?,33?,34+,35+,36+,37+,38+,39?,40?,41?,42?,43+,44+,45+,46-,47-,48-,49?,50?,51?,55-,56-,57+,58+,59+/m0/s1.

What are the key properties of (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide?

(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide has a molecular weight of 1453.47 g/mol, XLogP of -11.45, 30 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5S)-3-acetamido-2-[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(methylcarbamoyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[3-(4-ethyltriazol-1-yl)propylcarbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-[3-(4-ethyltriazol-1-yl)propyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 118604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).