(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid

C65H78N2O36S4 — CID 11062280

IUPAC(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]5[C@@H](NC(C)=O)[C@H](OC)O[C@H](COS(=O)(=O)O)[C@@H]5OCc5ccccc5)O[C@@H]4C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H]3OCc3ccccc3)O[C@@H]2C(=O)O)cc1
InChIInChI=1S/C65H78N2O36S4/c1-36(68)66-46-50(48(88-29-38-17-9-5-10-18-38)44(95-62(46)87-4)34-93-104(74,75)76)97-65-59(103-107(83,84)85)54(92-32-41-23-15-8-16-24-41)55(57(101-65)61(72)73)99-63-47(67-37(2)69)51(49(45(96-63)35-94-105(77,78)79)89-30-39-19-11-6-12-20-39)98-64-58(102-106(80,81)82)53(91-31-40-21-13-7-14-22-40)52(56(100-64)60(70)71)90-33-42-25-27-43(86-3)28-26-42/h5-28,44-59,62-65H,29-35H2,1-4H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,62-,63+,64-,65-/m1/s1
InChIKeyADYHRDHTPAOZBT-JSLINECLSA-N
MW1591.59 g/mol
LogP1.82
Rot. Bonds37

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 11062280) has the molecular formula C65H78N2O36S4 and a molecular weight of 1591.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID11062280
Molecular FormulaC65H78N2O36S4
Molecular Weight1591.59 g/mol
Exact Mass1590.32
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]5[C@@H](NC(C)=O)[C@H](OC)O[C@H](COS(=O)(=O)O)[C@@H]5OCc5ccccc5)O[C@@H]4C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H]3OCc3ccccc3)O[C@@H]2C(=O)O)cc1
InChIInChI=1S/C65H78N2O36S4/c1-36(68)66-46-50(48(88-29-38-17-9-5-10-18-38)44(95-62(46)87-4)34-93-104(74,75)76)97-65-59(103-107(83,84)85)54(92-32-41-23-15-8-16-24-41)55(57(101-65)61(72)73)99-63-47(67-37(2)69)51(49(45(96-63)35-94-105(77,78)79)89-30-39-19-11-6-12-20-39)98-64-58(102-106(80,81)82)53(91-31-40-21-13-7-14-22-40)52(56(100-64)60(70)71)90-33-42-25-27-43(86-3)28-26-42/h5-28,44-59,62-65H,29-35H2,1-4H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,62-,63+,64-,65-/m1/s1
InChIKeyADYHRDHTPAOZBT-JSLINECLSA-N
XLogP1.82
TPSA516.42 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.59
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3S,4R,5R,6S)-6-carboxy-4-hydroxy-3,5-disulfooxyoxan-2-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-(4-methoxyphenoxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 132521095
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10534027
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 100950357
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 131723893
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-sulfooxyoxane-2-carboxylic acid
CID 57333626
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-4-butoxy-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
CID 70696219
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 10953039
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 139611506
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
decasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6S)-6-methoxy-4-phenylmethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 71497126

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid (CID 11062280) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]5[C@@H](NC(C)=O)[C@H](OC)O[C@H](COS(=O)(=O)O)[C@@H]5OCc5ccccc5)O[C@@H]4C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H]3OCc3ccccc3)O[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is ADYHRDHTPAOZBT-JSLINECLSA-N. The full InChI is InChI=1S/C65H78N2O36S4/c1-36(68)66-46-50(48(88-29-38-17-9-5-10-18-38)44(95-62(46)87-4)34-93-104(74,75)76)97-65-59(103-107(83,84)85)54(92-32-41-23-15-8-16-24-41)55(57(101-65)61(72)73)99-63-47(67-37(2)69)51(49(45(96-63)35-94-105(77,78)79)89-30-39-19-11-6-12-20-39)98-64-58(102-106(80,81)82)53(91-31-40-21-13-7-14-22-40)52(56(100-64)60(70)71)90-33-42-25-27-43(86-3)28-26-42/h5-28,44-59,62-65H,29-35H2,1-4H3,(H,66,68)(H,67,69)(H,70,71)(H,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/t44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58-,59-,62-,63+,64-,65-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1591.59 g/mol, XLogP of 1.82, 37 rotatable bonds, 8 hydrogen bond donors, and 30 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-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 11062280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).