(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C34H55F2N3O19 — CID 160948816

IUPAC(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCCC(F)(F)CO[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C1NC(C)=O
InChIInChI=1S/C34H55F2N3O19/c1-8-34(35,36)9-51-30-17(38-14(6)41)25(20(44)11(3)52-30)55-32-18(39-15(7)42)26(21(45)12(4)54-32)56-33-28(24(48)23(47)27(57-33)29(49)50)58-31-16(37-13(5)40)22(46)19(43)10(2)53-31/h10-12,16-28,30-33,43-48H,8-9H2,1-7H3,(H,37,40)(H,38,41)(H,39,42)(H,49,50)/t10?,11?,12?,16?,17?,18?,19-,20+,21-,22-,23+,24+,25-,26-,27?,28?,30-,31+,32+,33-/m1/s1
InChIKeyFOTSLMGNKBIXDW-RUDRHKQJSA-N
MW847.81 g/mol
LogP-4.07
Rot. Bonds14

About (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 160948816) has the molecular formula C34H55F2N3O19 and a molecular weight of 847.81 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID160948816
Molecular FormulaC34H55F2N3O19
Molecular Weight847.81 g/mol
Exact Mass847.34
IUPAC Name(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCCC(F)(F)CO[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C1NC(C)=O
InChIInChI=1S/C34H55F2N3O19/c1-8-34(35,36)9-51-30-17(38-14(6)41)25(20(44)11(3)52-30)55-32-18(39-15(7)42)26(21(45)12(4)54-32)56-33-28(24(48)23(47)27(57-33)29(49)50)58-31-16(37-13(5)40)22(46)19(43)10(2)53-31/h10-12,16-28,30-33,43-48H,8-9H2,1-7H3,(H,37,40)(H,38,41)(H,39,42)(H,49,50)/t10?,11?,12?,16?,17?,18?,19-,20+,21-,22-,23+,24+,25-,26-,27?,28?,30-,31+,32+,33-/m1/s1
InChIKeyFOTSLMGNKBIXDW-RUDRHKQJSA-N
XLogP-4.07
TPSA319.82 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.81
LogP ≤ 5-4.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-methyl-6-(2-propoxyethoxy)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 160948817
(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 91859184
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764
[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(aminomethoxy)-3,4-dihydroxyoxan-2-yl] formate
CID 140927643
(3R,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 118439276
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146017401
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156618978
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171123675
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856472
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156618824
(2S,3S,4S,5S,6S)-5-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-5-azido-2-methoxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 101025929
N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
CID 171123275

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 160948816) is (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CCC(F)(F)CO[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]2OC(C)[C@@H](O)[C@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C1NC(C)=O.
What is the InChIKey of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is FOTSLMGNKBIXDW-RUDRHKQJSA-N. The full InChI is InChI=1S/C34H55F2N3O19/c1-8-34(35,36)9-51-30-17(38-14(6)41)25(20(44)11(3)52-30)55-32-18(39-15(7)42)26(21(45)12(4)54-32)56-33-28(24(48)23(47)27(57-33)29(49)50)58-31-16(37-13(5)40)22(46)19(43)10(2)53-31/h10-12,16-28,30-33,43-48H,8-9H2,1-7H3,(H,37,40)(H,38,41)(H,39,42)(H,49,50)/t10?,11?,12?,16?,17?,18?,19-,20+,21-,22-,23+,24+,25-,26-,27?,28?,30-,31+,32+,33-/m1/s1.
What are the key properties of (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 847.81 g/mol, XLogP of -4.07, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(2R,4R,5S)-3-acetamido-2-(2,2-difluorobutoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 160948816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).