[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium

C35H40N2O9+2 — CID 140700320

IUPAC[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILES[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)C[C@H]1Oc1cccc(C#Cc2ccc(C#Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[NH3+])c3)cc2)c1
InChIInChI=1S/C35H38N2O9/c36-29-27(17-24(18-38)31(40)33(29)42)44-25-5-1-3-22(15-25)13-11-20-7-9-21(10-8-20)12-14-23-4-2-6-26(16-23)45-35-30(37)34(43)32(41)28(19-39)46-35/h1-10,15-16,24,27-35,38-43H,17-19,36-37H2/p+2/t24-,27-,28-,29+,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyLXEBTIFSVHYQOO-BWYRHTNJSA-P
MW632.71 g/mol
LogP-1.99
Rot. Bonds6

About [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium

[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium (PubChem CID 140700320) has the molecular formula C35H40N2O9+2 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
PubChem CID140700320
Molecular FormulaC35H40N2O9+2
Molecular Weight632.71 g/mol
Exact Mass632.27
IUPAC Name[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium
SMILES[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)C[C@H]1Oc1cccc(C#Cc2ccc(C#Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[NH3+])c3)cc2)c1
InChIInChI=1S/C35H38N2O9/c36-29-27(17-24(18-38)31(40)33(29)42)44-25-5-1-3-22(15-25)13-11-20-7-9-21(10-8-20)12-14-23-4-2-6-26(16-23)45-35-30(37)34(43)32(41)28(19-39)46-35/h1-10,15-16,24,27-35,38-43H,17-19,36-37H2/p+2/t24-,27-,28-,29+,30-,31-,32-,33-,34-,35-/m1/s1
InChIKeyLXEBTIFSVHYQOO-BWYRHTNJSA-P
XLogP-1.99
TPSA204.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 5-1.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[20-[3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-15-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-10-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3,21,22,23,24-hexahydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 91275792
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[2-[4-[[2,4,4,6,6-pentakis[4-[2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethynyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]ethynyl]phenoxy]oxane-3,4,5-triol
CID 25149744
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3R,4S,5S,6R)-2-(4-ethynylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101403350
(3S,4R,6R)-5-fluoro-2-(hydroxymethyl)-6-phenoxyoxane-3,4-diol
CID 172642131
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The IUPAC name of [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium (CID 140700320) is [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium is [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)C[C@H]1Oc1cccc(C#Cc2ccc(C#Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4[NH3+])c3)cc2)c1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
The InChIKey is LXEBTIFSVHYQOO-BWYRHTNJSA-P. The full InChI is InChI=1S/C35H38N2O9/c36-29-27(17-24(18-38)31(40)33(29)42)44-25-5-1-3-22(15-25)13-11-20-7-9-21(10-8-20)12-14-23-4-2-6-26(16-23)45-35-30(37)34(43)32(41)28(19-39)46-35/h1-10,15-16,24,27-35,38-43H,17-19,36-37H2/p+2/t24-,27-,28-,29+,30-,31-,32-,33-,34-,35-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium?
[(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium has a molecular weight of 632.71 g/mol, XLogP of -1.99, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-2-[3-[2-[4-[2-[3-[(1R,2R,3R,4R,5R)-2-azaniumyl-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanium is sourced from PubChem (CID 140700320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).