(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid

C59H97N5O47S6 — CID 10125031

About (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid

(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid (PubChem CID 10125031) has the molecular formula C59H97N5O47S6 and a molecular weight of 1820.82 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid
• PubChem CID: 10125031
• Molecular Formula: C59H97N5O47S6
• Molecular Weight: 1820.82 g/mol
• Exact Mass: 1819.37
• IUPAC Name: (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid
• SMILES: CO[C@H]1O[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)C(O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]5NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)[C@H](OC)[C@H]4OC)[C@@H](O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](C(=O)O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C59H97N5O47S6/c1-91-37-27(23-99-114(79,80)81)100-53(34(40(37)92-2)63-31(67)19-11-9-15-21-60-29(65)17-10-8-14-20-61-30(66)18-13-12-16-28-33-25(24-112-28)62-59(75)64-33)104-44-42(93-3)48(95-5)56(106-46(44)51(71)72)102-36-26(22-98-113(76,77)78)101-55(41(35(36)68)110-116(85,86)87)105-45-43(94-4)49(96-6)57(107-47(45)52(73)74)103-38-32(50(69)70)39(109-115(82,83)84)54(97-7)108-58(38)111-117(88,89)90/h25-28,32-49,53-58,68H,8-24H2,1-7H3,(H,60,65)(H,61,66)(H,63,67)(H,69,70)(H,71,72)(H,73,74)(H2,62,64,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t25?,26-,27-,28?,32+,33?,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44?,45+,46+,47-,48-,49-,53-,54+,55-,56-,57-,58-/m1/s1
• InChIKey: JRKASVASAVRRIL-PESPWGLJSA-N
• XLogP: -5.53
• TPSA: 726.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 48
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.82
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid?

The IUPAC name of (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid (CID 10125031) is (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid.

What is the SMILES notation for (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid?

The canonical SMILES for (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid is CO[C@H]1O[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)C(O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]5NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)[C@H](OC)[C@H]4OC)[C@@H](O)[C@H]3OS(=O)(=O)O)[C@H](OC)[C@H]2OC)[C@H](C(=O)O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid?

The InChIKey is JRKASVASAVRRIL-PESPWGLJSA-N. The full InChI is InChI=1S/C59H97N5O47S6/c1-91-37-27(23-99-114(79,80)81)100-53(34(40(37)92-2)63-31(67)19-11-9-15-21-60-29(65)17-10-8-14-20-61-30(66)18-13-12-16-28-33-25(24-112-28)62-59(75)64-33)104-44-42(93-3)48(95-5)56(106-46(44)51(71)72)102-36-26(22-98-113(76,77)78)101-55(41(35(36)68)110-116(85,86)87)105-45-43(94-4)49(96-6)57(107-47(45)52(73)74)103-38-32(50(69)70)39(109-115(82,83)84)54(97-7)108-58(38)111-117(88,89)90/h25-28,32-49,53-58,68H,8-24H2,1-7H3,(H,60,65)(H,61,66)(H,63,67)(H,69,70)(H,71,72)(H,73,74)(H2,62,64,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t25?,26-,27-,28?,32+,33?,34-,35-,36-,37-,38+,39-,40-,41-,42+,43+,44?,45+,46+,47-,48-,49-,53-,54+,55-,56-,57-,58-/m1/s1.

What are the key properties of (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid?

(2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid has a molecular weight of 1820.82 g/mol, XLogP of -5.53, 48 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4-hydroxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-2-methoxy-3,6-disulfooxyoxane-4-carboxylic acid is sourced from PubChem (CID 10125031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).