(3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 157140618

About (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 157140618) 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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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: 157140618
• 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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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(OC)[C@H](O[C@H]2O[C@@H](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](OC)C(OC)C4NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)[C@H](OC)C3OC)C(OSOOO)C2OSOOO)[C@H](C(=O)O)O[C@@H]1O[C@@H]1C(COSOOO)O[C@H](OC)C(OSOOO)[C@H]1OSOOO
• InChI: InChI=1S/C53H88N4O51S8/c1-76-30-23(18-84-115(70,71)72)86-48(29(33(30)77-2)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)91-36-34(78-3)42(80-5)51(93-40(36)46(60)61)90-32-24(19-85-116(73,74)75)88-52(45(98-114-108-103-69)39(32)96-112-106-101-67)92-37-35(79-4)43(81-6)50(94-41(37)47(62)63)89-31-22(17-83-110-104-99-65)87-49(82-7)44(97-113-107-102-68)38(31)95-111-105-100-66/h21-25,28-45,48-52,65-69H,8-20H2,1-7H3,(H,54,58)(H,56,59)(H,60,61)(H,62,63)(H2,55,57,64)(H,70,71,72)(H,73,74,75)/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: VJTYRPPFBQVMJU-FVYISFEQSA-N
• XLogP: -0.94
• TPSA: 688.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 53
• Rotatable Bonds: 56
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.80
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	53

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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 157140618) is (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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(OC)[C@H](O[C@H]2O[C@@H](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](OC)C(OC)C4NC(=O)CCCCCNC(=O)CCCCC4SCC5NC(=O)NC54)[C@H](OC)C3OC)C(OSOOO)C2OSOOO)[C@H](C(=O)O)O[C@@H]1O[C@@H]1C(COSOOO)O[C@H](OC)C(OSOOO)[C@H]1OSOOO.

What is the InChIKey of (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 VJTYRPPFBQVMJU-FVYISFEQSA-N. The full InChI is InChI=1S/C53H88N4O51S8/c1-76-30-23(18-84-115(70,71)72)86-48(29(33(30)77-2)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)91-36-34(78-3)42(80-5)51(93-40(36)46(60)61)90-32-24(19-85-116(73,74)75)88-52(45(98-114-108-103-69)39(32)96-112-106-101-67)92-37-35(79-4)43(81-6)50(94-41(37)47(62)63)89-31-22(17-83-110-104-99-65)87-49(82-7)44(97-113-107-102-68)38(31)95-111-105-100-66/h21-25,28-45,48-52,65-69H,8-20H2,1-7H3,(H,54,58)(H,56,59)(H,60,61)(H,62,63)(H2,55,57,64)(H,70,71,72)(H,73,74,75)/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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 -0.94, 56 rotatable bonds, 13 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(2S,3R,6R)-6-[(2R,3S,6S)-2-carboxy-4,5-dimethoxy-6-[(3R,4S,6S)-6-methoxy-4,5-bis(trioxidanylsulfanyloxy)-2-(trioxidanylsulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxan-3-yl]oxy-3-[(2S,4R,5S)-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 157140618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).