(3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C53H79N4O50S8-9 — CID 59563022

About (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

(3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 59563022) has the molecular formula C53H79N4O50S8-9 and a molecular weight of 1828.73 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 59563022
• Molecular Formula: C53H79N4O50S8-9
• Molecular Weight: 1828.73 g/mol
• Exact Mass: 1827.16
• IUPAC Name: (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC1C(OC)[C@H](O[C@H]2OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]3OC(C(=O)[O-])[C@H](O[C@@H]4OC(COS(=O)(=O)[O-])[C@H](C)[C@H](OC)C4NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)[C@H](OC)C3OC)C(OSOO[O-])C2OSOO[O-])[C@H](C(=O)[O-])O[C@@H]1O[C@H]1C(COS(=O)(=O)[O-])O[C@@H](OC)C(OSOO[O-])[C@H]1OSOO[O-]
• InChI: InChI=1S/C53H88N4O50S8/c1-21-23(17-84-113(69,70)71)87-48(30(31(21)78-2)56-28(59)15-9-8-12-16-54-27(58)14-11-10-13-26-29-22(20-108-26)55-53(64)57-29)92-36-34(79-3)42(81-5)50(94-40(36)46(60)61)91-33-25(19-86-115(75,76)77)89-52(45(99-112-107-103-68)39(33)97-110-105-101-66)93-37-35(80-4)43(82-6)51(95-41(37)47(62)63)90-32-24(18-85-114(72,73)74)88-49(83-7)44(98-111-106-102-67)38(32)96-109-104-100-65/h21-26,29-45,48-52,65-68H,8-20H2,1-7H3,(H,54,58)(H,56,59)(H,60,61)(H,62,63)(H2,55,57,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)/p-9/t21-,22?,23?,24?,25?,26?,29?,30?,31-,32-,33+,34-,35?,36+,37-,38-,39?,40?,41+,42?,43?,44?,45?,48-,49+,50+,51-,52+/m0/s1
• InChIKey: ZWKFORSGNWKMIF-NOSJEJOXSA-E
• XLogP: -9.99
• TPSA: 720.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 55
• Rotatable Bonds: 53
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1828.73
LogP ≤ 5	-9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 59563022) is (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC1C(OC)[C@H](O[C@H]2OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]3OC(C(=O)[O-])[C@H](O[C@@H]4OC(COS(=O)(=O)[O-])[C@H](C)[C@H](OC)C4NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)[C@H](OC)C3OC)C(OSOO[O-])C2OSOO[O-])[C@H](C(=O)[O-])O[C@@H]1O[C@H]1C(COS(=O)(=O)[O-])O[C@@H](OC)C(OSOO[O-])[C@H]1OSOO[O-].

What is the InChIKey of (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is ZWKFORSGNWKMIF-NOSJEJOXSA-E. The full InChI is InChI=1S/C53H88N4O50S8/c1-21-23(17-84-113(69,70)71)87-48(30(31(21)78-2)56-28(59)15-9-8-12-16-54-27(58)14-11-10-13-26-29-22(20-108-26)55-53(64)57-29)92-36-34(79-3)42(81-5)50(94-40(36)46(60)61)91-33-25(19-86-115(75,76)77)89-52(45(99-112-107-103-68)39(33)97-110-105-101-66)93-37-35(80-4)43(82-6)51(95-41(37)47(62)63)90-32-24(18-85-114(72,73)74)88-49(83-7)44(98-111-106-102-67)38(32)96-109-104-100-65/h21-26,29-45,48-52,65-68H,8-20H2,1-7H3,(H,54,58)(H,56,59)(H,60,61)(H,62,63)(H2,55,57,64)(H,69,70,71)(H,72,73,74)(H,75,76,77)/p-9/t21-,22?,23?,24?,25?,26?,29?,30?,31-,32-,33+,34-,35?,36+,37-,38-,39?,40?,41+,42?,43?,44?,45?,48-,49+,50+,51-,52+/m0/s1.

What are the key properties of (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

(3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1828.73 g/mol, XLogP of -9.99, 53 rotatable bonds, 4 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[(3R,6R)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethoxy-6-[(3S,4S,6R)-6-methoxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(oxidoperoxysulfanyloxy)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[(2S,4S,5R)-4-methoxy-5-methyl-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 59563022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).