[(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C47H48N3O27P3 — CID 162489679

About [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162489679) has the molecular formula C47H48N3O27P3 and a molecular weight of 1179.82 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 162489679
• Molecular Formula: C47H48N3O27P3
• Molecular Weight: 1179.82 g/mol
• Exact Mass: 1179.17
• IUPAC Name: [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: O=C(Oc1cc(/C=C/c2ccc(OC(=O)c3ccc[n+](C4O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]4O)c3)cc2)cc(OC(=O)c2ccc[n+](C3O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]3O)c2)c1)c1ccc[n+](C2O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C47H48N3O27P3/c51-36-33(22-69-78(60,61)62)75-42(39(36)54)48-13-1-4-27(19-48)45(57)72-30-11-9-25(10-12-30)7-8-26-16-31(73-46(58)28-5-2-14-49(20-28)43-40(55)37(52)34(76-43)23-70-79(63,64)65)18-32(17-26)74-47(59)29-6-3-15-50(21-29)44-41(56)38(53)35(77-44)24-71-80(66,67)68/h1-21,33-44,51-56H,22-24H2,(H3-3,60,61,62,63,64,65,66,67,68)/b8-7+/t33-,34+,35+,36-,37+,38+,39-,40+,41+,42?,43?,44?/m1/s1
• InChIKey: YCQYNBMLHVGAIN-VBKKVIHKSA-N
• XLogP: -3.33
• TPSA: 448.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.82
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 162489679) is [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is O=C(Oc1cc(/C=C/c2ccc(OC(=O)c3ccc[n+](C4O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]4O)c3)cc2)cc(OC(=O)c2ccc[n+](C3O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]3O)c2)c1)c1ccc[n+](C2O[C@@H](COP(=O)([O-])O)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is YCQYNBMLHVGAIN-VBKKVIHKSA-N. The full InChI is InChI=1S/C47H48N3O27P3/c51-36-33(22-69-78(60,61)62)75-42(39(36)54)48-13-1-4-27(19-48)45(57)72-30-11-9-25(10-12-30)7-8-26-16-31(73-46(58)28-5-2-14-49(20-28)43-40(55)37(52)34(76-43)23-70-79(63,64)65)18-32(17-26)74-47(59)29-6-3-15-50(21-29)44-41(56)38(53)35(77-44)24-71-80(66,67)68/h1-21,33-44,51-56H,22-24H2,(H3-3,60,61,62,63,64,65,66,67,68)/b8-7+/t33-,34+,35+,36-,37+,38+,39-,40+,41+,42?,43?,44?/m1/s1.

What are the key properties of [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

[(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1179.82 g/mol, XLogP of -3.33, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-5-[3-[4-[(E)-2-[3,5-bis[[1-[(3S,4R,5S)-3,4-dihydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxy]phenyl]ethenyl]phenoxy]carbonylpyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162489679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).