(3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid

C53H88N4O51S8 — CID 90861111

About (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid (PubChem CID 90861111) has the molecular formula C53H88N4O51S8 and a molecular weight of 1853.80 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
• PubChem CID: 90861111
• Molecular Formula: C53H88N4O51S8
• Molecular Weight: 1853.80 g/mol
• Exact Mass: 1852.22
• IUPAC Name: (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
• SMILES: COC1C(COS(=O)(=O)O)O[C@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@H]3C(OSOOO)C(OSOOO)[C@@H](O[C@H]4C(OC)C(OC)[C@H](O[C@@H]5C(COS(=O)(=O)O)O[C@H](OC)C(OSOOO)[C@H]5OSOOO)O[C@H]4C(=O)O)O[C@H]3COS(=O)(=O)O)C(OC)[C@H]2OC)C(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C1OC
• InChI: InChI=1S/C53H88N4O51S8/c1-78-30-22(17-85-114(69,70)71)88-48(29(33(30)79-2)56-27(59)15-9-8-12-16-54-26(58)14-11-10-13-25-28-21(20-109-25)55-53(64)57-28)93-36-34(80-3)42(82-5)50(95-40(36)46(60)61)92-32-24(19-87-116(75,76)77)90-52(45(100-113-108-104-68)39(32)98-111-106-102-66)94-37-35(81-4)43(83-6)51(96-41(37)47(62)63)91-31-23(18-86-115(72,73)74)89-49(84-7)44(99-112-107-103-67)38(31)97-110-105-101-65/h21-25,28-45,48-52,65-68H,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)/t21?,22?,23?,24-,25?,28?,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: BREZQFBNGCMKNW-DCESNRJQSA-N
• XLogP: -2.12
• TPSA: 704.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 51
• Rotatable Bonds: 54
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.80
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	51

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 (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid (CID 90861111) is (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid is COC1C(COS(=O)(=O)O)O[C@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@H]3C(OSOOO)C(OSOOO)[C@@H](O[C@H]4C(OC)C(OC)[C@H](O[C@@H]5C(COS(=O)(=O)O)O[C@H](OC)C(OSOOO)[C@H]5OSOOO)O[C@H]4C(=O)O)O[C@H]3COS(=O)(=O)O)C(OC)[C@H]2OC)C(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C1OC.

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

The InChIKey is BREZQFBNGCMKNW-DCESNRJQSA-N. The full InChI is InChI=1S/C53H88N4O51S8/c1-78-30-22(17-85-114(69,70)71)88-48(29(33(30)79-2)56-27(59)15-9-8-12-16-54-26(58)14-11-10-13-25-28-21(20-109-25)55-53(64)57-28)93-36-34(80-3)42(82-5)50(95-40(36)46(60)61)92-32-24(19-87-116(75,76)77)90-52(45(100-113-108-104-68)39(32)98-111-106-102-66)94-37-35(81-4)43(83-6)51(96-41(37)47(62)63)91-31-23(18-86-115(72,73)74)89-49(84-7)44(99-112-107-103-67)38(31)97-110-105-101-65/h21-25,28-45,48-52,65-68H,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)/t21?,22?,23?,24-,25?,28?,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 (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid has a molecular weight of 1853.80 g/mol, XLogP of -2.12, 54 rotatable bonds, 13 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6R)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2R,4R)-4,5-dimethoxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 90861111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).