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

C24H43N2O15S+ — CID 153301834

IUPAC2-[[(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
SMILESC=C(C)OC(=O)C1OC(OC)[C@H](O)[C@@H](O)[C@@H]1OC1OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42N2O15S/c1-12(2)38-22(32)20-18(14(28)15(29)23(37-6)41-20)39-24-16(30)13(27)17(36-5)19(40-24)21(31)25-8-10-26(3,4)9-7-11-42(33,34)35/h13-20,23-24,27-30H,1,7-11H2,2-6H3,(H-,25,31,33,34,35)/p+1/t13-,14-,15-,16-,17+,18+,19?,20?,23?,24?/m1/s1
InChIKeyPMEQGXCJUFSYBO-SMDYPEIDSA-O
MW631.67 g/mol
LogP-3.53
Rot. Bonds14

About 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

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 (PubChem CID 153301834) has the molecular formula C24H43N2O15S+ and a molecular weight of 631.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID153301834
Molecular FormulaC24H43N2O15S+
Molecular Weight631.67 g/mol
Exact Mass631.24
IUPAC Name2-[[(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
SMILESC=C(C)OC(=O)C1OC(OC)[C@H](O)[C@@H](O)[C@@H]1OC1OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H](OC)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42N2O15S/c1-12(2)38-22(32)20-18(14(28)15(29)23(37-6)41-20)39-24-16(30)13(27)17(36-5)19(40-24)21(31)25-8-10-26(3,4)9-7-11-42(33,34)35/h13-20,23-24,27-30H,1,7-11H2,2-6H3,(H-,25,31,33,34,35)/p+1/t13-,14-,15-,16-,17+,18+,19?,20?,23?,24?/m1/s1
InChIKeyPMEQGXCJUFSYBO-SMDYPEIDSA-O
XLogP-3.53
TPSA236.84 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
CID 59546641
2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 153301811
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
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
(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
3-[6-[3-[amino-[(Z)-2-amino-3-(oxetan-3-ylmethoxy)prop-1-enyl]amino]propylcarbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5-dihydroxy-N-[3-(2-methylprop-2-enoylamino)propyl]-6-propan-2-yloxane-2-carboxamide
CID 170704902
(3S,4R,6R)-3-[(2S,4R,5S)-3-acetamido-4-[(2R,4R,5S)-3,4-dihydroxy-5-methoxy-6-[2-(2-methoxyethoxy)ethylcarbamoyl]oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 156663132
methyl 3,4-dihydroxy-5,6-dimethoxyoxane-2-carboxylate
CID 554147
6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048
(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
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)OC(=O)C1OC(OC)[C@H](O)[C@@H](O)[C@@H]1OC1OC(C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H](OC)[C@H](O)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is PMEQGXCJUFSYBO-SMDYPEIDSA-O. The full InChI is InChI=1S/C24H42N2O15S/c1-12(2)38-22(32)20-18(14(28)15(29)23(37-6)41-20)39-24-16(30)13(27)17(36-5)19(40-24)21(31)25-8-10-26(3,4)9-7-11-42(33,34)35/h13-20,23-24,27-30H,1,7-11H2,2-6H3,(H-,25,31,33,34,35)/p+1/t13-,14-,15-,16-,17+,18+,19?,20?,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 631.67 g/mol, XLogP of -3.53, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153301834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).