(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid

C34H53N3O29S6 — CID 101462064

IUPAC(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C34H53N3O29S6/c1-15(38)36-23-28(62-34-31(66-72(56,57)58)29(65-71(53,54)55)26(44)30(63-34)32(45)46)27(64-70(50,51)52)21(14-60-69(47,48)49)61-33(23)59-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-67-68-18/h4-6,11,18-21,23-31,33-35,39-40,42-44H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29-,30-,31+,33+,34+/m0/s1
InChIKeyXKPADOTUSPFCHT-QHBQEWASSA-N
MW1160.19 g/mol
LogP-3.62
Rot. Bonds28

About (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid (PubChem CID 101462064) has the molecular formula C34H53N3O29S6 and a molecular weight of 1160.19 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
PubChem CID101462064
Molecular FormulaC34H53N3O29S6
Molecular Weight1160.19 g/mol
Exact Mass1159.11
IUPAC Name(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C34H53N3O29S6/c1-15(38)36-23-28(62-34-31(66-72(56,57)58)29(65-71(53,54)55)26(44)30(63-34)32(45)46)27(64-70(50,51)52)21(14-60-69(47,48)49)61-33(23)59-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-67-68-18/h4-6,11,18-21,23-31,33-35,39-40,42-44H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29-,30-,31+,33+,34+/m0/s1
InChIKeyXKPADOTUSPFCHT-QHBQEWASSA-N
XLogP-3.62
TPSA500.00 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.19
LogP ≤ 5-3.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid (CID 101462064) is (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2cccc(NC(=O)CCCCC3CCSS3)c2)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?
The InChIKey is XKPADOTUSPFCHT-QHBQEWASSA-N. The full InChI is InChI=1S/C34H53N3O29S6/c1-15(38)36-23-28(62-34-31(66-72(56,57)58)29(65-71(53,54)55)26(44)30(63-34)32(45)46)27(64-70(50,51)52)21(14-60-69(47,48)49)61-33(23)59-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-67-68-18/h4-6,11,18-21,23-31,33-35,39-40,42-44H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28+,29-,30-,31+,33+,34+/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid has a molecular weight of 1160.19 g/mol, XLogP of -3.62, 28 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-hydroxy-4,5-disulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 101462064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).