sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate

C60H66N3NaO28S — CID 54762680

IUPACsodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@@H]2OS(=O)(=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.[Na+]
InChIInChI=1S/C60H67N3O28S.Na/c1-32(64)62-43-48(46(91-92(74,75)76)42(31-80-53(69)38-21-13-8-14-22-38)84-57(43)78-28-27-61-60(73)81-29-37-19-11-7-12-20-37)88-59-52(87-55(71)40-25-17-10-18-26-40)50(86-54(70)39-23-15-9-16-24-39)49(51(90-59)56(72)77-6)89-58-44(63-33(2)65)47(83-36(5)68)45(82-35(4)67)41(85-58)30-79-34(3)66;/h7-26,41-52,57-59H,27-31H2,1-6H3,(H,61,73)(H,62,64)(H,63,65)(H,74,75,76);/q;+1/p-1/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-,57-,58+,59-;/m1./s1
InChIKeyIXGYTBNDBWQHOX-YWRMUDLQSA-M
MW1332.24 g/mol
LogP-1.36
Rot. Bonds26

About sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate

sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate (PubChem CID 54762680) has the molecular formula C60H66N3NaO28S and a molecular weight of 1332.24 g/mol. Its IUPAC name is sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
PubChem CID54762680
Molecular FormulaC60H66N3NaO28S
Molecular Weight1332.24 g/mol
Exact Mass1331.35
IUPAC Namesodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@@H]2OS(=O)(=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.[Na+]
InChIInChI=1S/C60H67N3O28S.Na/c1-32(64)62-43-48(46(91-92(74,75)76)42(31-80-53(69)38-21-13-8-14-22-38)84-57(43)78-28-27-61-60(73)81-29-37-19-11-7-12-20-37)88-59-52(87-55(71)40-25-17-10-18-26-40)50(86-54(70)39-23-15-9-16-24-39)49(51(90-59)56(72)77-6)89-58-44(63-33(2)65)47(83-36(5)68)45(82-35(4)67)41(85-58)30-79-34(3)66;/h7-26,41-52,57-59H,27-31H2,1-6H3,(H,61,73)(H,62,64)(H,63,65)(H,74,75,76);/q;+1/p-1/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-,57-,58+,59-;/m1./s1
InChIKeyIXGYTBNDBWQHOX-YWRMUDLQSA-M
XLogP-1.36
TPSA402.44 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001332.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate with MolForge

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Related Compounds

disodium;[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4-dibenzoyloxy-6-methoxycarbonyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-5-sulfonatooxyoxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
CID 54762367
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-3-benzoyloxy-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-2-methoxycarbonyloxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxyoxane-2-carboxylate
CID 54763055
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-3-(4-chlorobenzoyl)oxy-6-[(4-chlorobenzoyl)oxymethyl]oxan-2-yl]oxy-4,5-bis[(4-chlorobenzoyl)oxy]-6-phenylmethoxyoxan-2-yl]methyl 4-chlorobenzoate
CID 71618606
trisodium;(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfonatooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
CID 54762462
[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 15173467
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
CID 101267473
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
CID 22813379
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate?
The IUPAC name of sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate (CID 54762680) is sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate.
What is the SMILES notation for sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate?
The canonical SMILES for sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate is COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@@H]2OS(=O)(=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.[Na+].
What is the InChIKey of sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate?
The InChIKey is IXGYTBNDBWQHOX-YWRMUDLQSA-M. The full InChI is InChI=1S/C60H67N3O28S.Na/c1-32(64)62-43-48(46(91-92(74,75)76)42(31-80-53(69)38-21-13-8-14-22-38)84-57(43)78-28-27-61-60(73)81-29-37-19-11-7-12-20-37)88-59-52(87-55(71)40-25-17-10-18-26-40)50(86-54(70)39-23-15-9-16-24-39)49(51(90-59)56(72)77-6)89-58-44(63-33(2)65)47(83-36(5)68)45(82-35(4)67)41(85-58)30-79-34(3)66;/h7-26,41-52,57-59H,27-31H2,1-6H3,(H,61,73)(H,62,64)(H,63,65)(H,74,75,76);/q;+1/p-1/t41-,42-,43-,44-,45+,46+,47-,48-,49+,50+,51+,52-,57-,58+,59-;/m1./s1.
What are the key properties of sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate?
sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate has a molecular weight of 1332.24 g/mol, XLogP of -1.36, 26 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate is sourced from PubChem (CID 54762680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).