3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C29H49N3O14S — CID 153301847

IUPAC3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCOC1OC(C(=O)NCC2CC3C=CC2C3)[C@@H](OC2OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H49N3O14S/c1-32(2,9-5-11-47(39,40)41)10-8-30-26(37)24-22(42-3)18(33)21(36)29(46-24)44-23-19(34)20(35)28(43-4)45-25(23)27(38)31-14-17-13-15-6-7-16(17)12-15/h6-7,15-25,28-29,33-36H,5,8-14H2,1-4H3,(H2-,30,31,37,38,39,40,41)/t15?,16?,17?,18-,19-,20-,21-,22+,23+,24?,25?,28?,29?/m1/s1
InChIKeyRIBBJUHTSBJTOI-VCFWSZSISA-N
MW695.78 g/mol
LogP-3.62
Rot. Bonds15

About 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 153301847) has the molecular formula C29H49N3O14S and a molecular weight of 695.78 g/mol. Its IUPAC name is 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID153301847
Molecular FormulaC29H49N3O14S
Molecular Weight695.78 g/mol
Exact Mass695.29
IUPAC Name3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCOC1OC(C(=O)NCC2CC3C=CC2C3)[C@@H](OC2OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H49N3O14S/c1-32(2,9-5-11-47(39,40)41)10-8-30-26(37)24-22(42-3)18(33)21(36)29(46-24)44-23-19(34)20(35)28(43-4)45-25(23)27(38)31-14-17-13-15-6-7-16(17)12-15/h6-7,15-25,28-29,33-36H,5,8-14H2,1-4H3,(H2-,30,31,37,38,39,40,41)/t15?,16?,17?,18-,19-,20-,21-,22+,23+,24?,25?,28?,29?/m1/s1
InChIKeyRIBBJUHTSBJTOI-VCFWSZSISA-N
XLogP-3.62
TPSA242.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 5-3.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

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Related Compounds

2-[[(3S,4R,5R)-6-[(3S,4R,5R)-4,5-dihydroxy-6-methoxy-2-prop-1-en-2-yloxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethyl-(3-sulfopropyl)azanium
CID 153301834
2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 153301811
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
CID 157175711
(3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid
CID 159808772
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662
tetrasodium;(3S,4S,6R)-5-[2-[(2R,3R,6S)-2-carboxylato-6-[(3S,4R,6S)-2-carboxylato-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-3-methoxyoxan-4-yl]oxyethoxy]-6-[(2R,3R,6S)-2-carboxylato-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
CID 155609862
calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
2-[2-[[(1S,4R)-3-[2-[dimethyl(2-sulfonatoethyl)azaniumyl]ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]ethanesulfonate;3-[2-[[(1S,4R)-3-(2-methoxyethoxycarbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]ethyl-dimethylazaniumyl]propanoate
CID 91218857
3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dimethylurea
CID 24847532
4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide
CID 118179876

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 153301847) is 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is COC1OC(C(=O)NCC2CC3C=CC2C3)[C@@H](OC2OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is RIBBJUHTSBJTOI-VCFWSZSISA-N. The full InChI is InChI=1S/C29H49N3O14S/c1-32(2,9-5-11-47(39,40)41)10-8-30-26(37)24-22(42-3)18(33)21(36)29(46-24)44-23-19(34)20(35)28(43-4)45-25(23)27(38)31-14-17-13-15-6-7-16(17)12-15/h6-7,15-25,28-29,33-36H,5,8-14H2,1-4H3,(H2-,30,31,37,38,39,40,41)/t15?,16?,17?,18-,19-,20-,21-,22+,23+,24?,25?,28?,29?/m1/s1.
What are the key properties of 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 695.78 g/mol, XLogP of -3.62, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S,4R,5R)-6-[(3S,4R,5R)-2-(2-bicyclo[2.2.1]hept-5-enylmethylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 153301847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).