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

C87H87N3Na2O39S2 — CID 54762367

IUPACdisodium;[(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
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(=O)c2ccccc2)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O.[Na+].[Na+]
InChIInChI=1S/C87H89N3O39S2.2Na/c1-48(91)41-42-60(94)118-67-69(119-77(97)54-33-19-9-20-34-54)73(121-79(99)56-37-23-11-24-38-56)85(126-71(67)81(101)110-4)124-66-62(90-50(3)93)84(117-59(64(66)129-131(107,108)109)47-114-76(96)53-31-17-8-18-32-53)125-68-70(120-78(98)55-35-21-10-22-36-55)74(122-80(100)57-39-25-12-26-40-57)86(127-72(68)82(102)111-5)123-65-61(89-49(2)92)83(112-44-43-88-87(103)115-45-51-27-13-6-14-28-51)116-58(63(65)128-130(104,105)106)46-113-75(95)52-29-15-7-16-30-52;;/h6-40,58-59,61-74,83-86H,41-47H2,1-5H3,(H,88,103)(H,89,92)(H,90,93)(H,104,105,106)(H,107,108,109);;/q;2*+1/p-2/t58-,59-,61-,62-,63+,64+,65-,66-,67+,68+,69?,70+,71+,72+,73-,74-,83-,84+,85-,86-;;/m1../s1
InChIKeyXDZFMBWPKLEDHM-KJOSEVDMSA-L
MW1908.75 g/mol
LogP-2.06
Rot. Bonds38

About 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

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 (PubChem CID 54762367) has the molecular formula C87H87N3Na2O39S2 and a molecular weight of 1908.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;[(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
PubChem CID54762367
Molecular FormulaC87H87N3Na2O39S2
Molecular Weight1908.75 g/mol
Exact Mass1907.42
IUPAC Namedisodium;[(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
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(=O)c2ccccc2)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O.[Na+].[Na+]
InChIInChI=1S/C87H89N3O39S2.2Na/c1-48(91)41-42-60(94)118-67-69(119-77(97)54-33-19-9-20-34-54)73(121-79(99)56-37-23-11-24-38-56)85(126-71(67)81(101)110-4)124-66-62(90-50(3)93)84(117-59(64(66)129-131(107,108)109)47-114-76(96)53-31-17-8-18-32-53)125-68-70(120-78(98)55-35-21-10-22-36-55)74(122-80(100)57-39-25-12-26-40-57)86(127-72(68)82(102)111-5)123-65-61(89-49(2)92)83(112-44-43-88-87(103)115-45-51-27-13-6-14-28-51)116-58(63(65)128-130(104,105)106)46-113-75(95)52-29-15-7-16-30-52;;/h6-40,58-59,61-74,83-86H,41-47H2,1-5H3,(H,88,103)(H,89,92)(H,90,93)(H,104,105,106)(H,107,108,109);;/q;2*+1/p-2/t58-,59-,61-,62-,63+,64+,65-,66-,67+,68+,69?,70+,71+,72+,73-,74-,83-,84+,85-,86-;;/m1../s1
InChIKeyXDZFMBWPKLEDHM-KJOSEVDMSA-L
XLogP-2.06
TPSA557.00 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001908.75
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

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 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 with MolForge

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

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Related Compounds

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
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
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
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-2-(benzoyloxymethyl)-3-(2-chloroacetyl)oxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
CID 54762996
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
[(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
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377
[(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
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
CID 11621933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(=O)c2ccccc2)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(=O)CCC(C)=O)C(OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1NC(C)=O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is XDZFMBWPKLEDHM-KJOSEVDMSA-L. The full InChI is InChI=1S/C87H89N3O39S2.2Na/c1-48(91)41-42-60(94)118-67-69(119-77(97)54-33-19-9-20-34-54)73(121-79(99)56-37-23-11-24-38-56)85(126-71(67)81(101)110-4)124-66-62(90-50(3)93)84(117-59(64(66)129-131(107,108)109)47-114-76(96)53-31-17-8-18-32-53)125-68-70(120-78(98)55-35-21-10-22-36-55)74(122-80(100)57-39-25-12-26-40-57)86(127-72(68)82(102)111-5)123-65-61(89-49(2)92)83(112-44-43-88-87(103)115-45-51-27-13-6-14-28-51)116-58(63(65)128-130(104,105)106)46-113-75(95)52-29-15-7-16-30-52;;/h6-40,58-59,61-74,83-86H,41-47H2,1-5H3,(H,88,103)(H,89,92)(H,90,93)(H,104,105,106)(H,107,108,109);;/q;2*+1/p-2/t58-,59-,61-,62-,63+,64+,65-,66-,67+,68+,69?,70+,71+,72+,73-,74-,83-,84+,85-,86-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 1908.75 g/mol, XLogP of -2.06, 38 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54762367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).