(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H53N3O20S3 — CID 118726728

IUPAC(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-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](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H53N3O20S3/c1-15(38)36-23-30(56-34-29(47)27(45)28(46)31(57-34)32(48)49)26(44)21(14-54-60(50,51)52)55-33(23)53-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-58-59-18/h4-6,11,18-21,23-31,33-35,39-40,42-47H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,48,49)(H,50,51,52)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33-,34+/m0/s1
InChIKeyDDOGCOQJSWHVJC-ZUWZSGMISA-N
MW920.00 g/mol
LogP-3.10
Rot. Bonds22

About (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118726728) has the molecular formula C34H53N3O20S3 and a molecular weight of 920.00 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID118726728
Molecular FormulaC34H53N3O20S3
Molecular Weight920.00 g/mol
Exact Mass919.24
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-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](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C34H53N3O20S3/c1-15(38)36-23-30(56-34-29(47)27(45)28(46)31(57-34)32(48)49)26(44)21(14-54-60(50,51)52)55-33(23)53-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-58-59-18/h4-6,11,18-21,23-31,33-35,39-40,42-47H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,48,49)(H,50,51,52)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33-,34+/m0/s1
InChIKeyDDOGCOQJSWHVJC-ZUWZSGMISA-N
XLogP-3.10
TPSA369.89 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.00
LogP ≤ 5-3.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

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,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118726728) is (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-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](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DDOGCOQJSWHVJC-ZUWZSGMISA-N. The full InChI is InChI=1S/C34H53N3O20S3/c1-15(38)36-23-30(56-34-29(47)27(45)28(46)31(57-34)32(48)49)26(44)21(14-54-60(50,51)52)55-33(23)53-13-20(40)25(43)24(42)19(39)12-35-16-5-4-6-17(11-16)37-22(41)8-3-2-7-18-9-10-58-59-18/h4-6,11,18-21,23-31,33-35,39-40,42-47H,2-3,7-10,12-14H2,1H3,(H,36,38)(H,37,41)(H,48,49)(H,50,51,52)/t18?,19-,20+,21+,23+,24+,25+,26-,27-,28-,29+,30+,31-,33-,34+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 920.00 g/mol, XLogP of -3.10, 22 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2S,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-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118726728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).