(3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

C28H46N4O25S — CID 53384419

IUPAC(3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

SMILESCC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)[C@@H]3O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O

InChIInChI=1S/C28H46N4O25S/c1-7(36)31-11-14(39)19(10(6-35)52-25(11)56-23-15(40)12(37)8(4-33)51-28(23)49-3-2-30-32-29)53-26-17(42)20(13(38)9(5-34)50-26)54-27-18(43)21(57-58(46,47)48)16(41)22(55-27)24(44)45/h8-23,25-28,33-35,37-43H,2-6H2,1H3,(H,31,36)(H,44,45)(H,46,47,48)/t8?,9?,10?,11-,12+,13-,14?,15-,16-,17-,18-,19+,20?,21?,22?,23?,25-,26-,27+,28-/m0/s1

InChIKeyANTLCFZJXRCFGL-SNWGYKMXSA-N

MW870.75 g/mol

LogP-8.35

Rot. Bonds17

About (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid

(3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (PubChem CID 53384419) has the molecular formula C28H46N4O25S and a molecular weight of 870.75 g/mol. Its IUPAC name is (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
PubChem CID	53384419
Molecular Formula	C28H46N4O25S
Molecular Weight	870.75 g/mol
Exact Mass	870.22
IUPAC Name	(3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
SMILES	CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)[C@@H]3O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C28H46N4O25S/c1-7(36)31-11-14(39)19(10(6-35)52-25(11)56-23-15(40)12(37)8(4-33)51-28(23)49-3-2-30-32-29)53-26-17(42)20(13(38)9(5-34)50-26)54-27-18(43)21(57-58(46,47)48)16(41)22(55-27)24(44)45/h8-23,25-28,33-35,37-43H,2-6H2,1H3,(H,31,36)(H,44,45)(H,46,47,48)/t8?,9?,10?,11-,12+,13-,14?,15-,16-,17-,18-,19+,20?,21?,22?,23?,25-,26-,27+,28-/m0/s1
InChIKey	ANTLCFZJXRCFGL-SNWGYKMXSA-N
XLogP	-8.35
TPSA	454.90 Å²
H-Bond Donors	13
H-Bond Acceptors	24
Rotatable Bonds	17
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.75
LogP ≤ 5	-8.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid (CID 53384419) is (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H]3OC(C(=O)O)[C@@H](O)C(OS(=O)(=O)O)[C@@H]3O)[C@@H]2O)C(CO)O[C@H]1OC1[C@@H](OCCN=[N+]=[N-])OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

The InChIKey is ANTLCFZJXRCFGL-SNWGYKMXSA-N. The full InChI is InChI=1S/C28H46N4O25S/c1-7(36)31-11-14(39)19(10(6-35)52-25(11)56-23-15(40)12(37)8(4-33)51-28(23)49-3-2-30-32-29)53-26-17(42)20(13(38)9(5-34)50-26)54-27-18(43)21(57-58(46,47)48)16(41)22(55-27)24(44)45/h8-23,25-28,33-35,37-43H,2-6H2,1H3,(H,31,36)(H,44,45)(H,46,47,48)/t8?,9?,10?,11-,12+,13-,14?,15-,16-,17-,18-,19+,20?,21?,22?,23?,25-,26-,27+,28-/m0/s1.

What are the key properties of (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (3R,5S,6R)-6-[(2S,3S,5S)-2-[(3S,5S,6S)-5-acetamido-6-[(2S,4S,5S)-2-(2-azidoethoxy)-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-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 53384419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).