(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate

C24H26N2O7 — CID 70687166

IUPAC(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate
SMILESCC(=O)[O-].Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C22H22N2O5.C2H4O2/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19;1-2(3)4/h3-8,17,20-22,25-28H,9H2,1-2H3;1H3,(H,3,4)/t17-,20-,21+,22-;/m1./s1
InChIKeyJQGFHDMKGFSVIT-WIWCRTCKSA-N
MW454.48 g/mol
LogP0.45
Rot. Bonds2

About (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate

(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate (PubChem CID 70687166) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate
PubChem CID70687166
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate
SMILESCC(=O)[O-].Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIInChI=1S/C22H22N2O5.C2H4O2/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19;1-2(3)4/h3-8,17,20-22,25-28H,9H2,1-2H3;1H3,(H,3,4)/t17-,20-,21+,22-;/m1./s1
InChIKeyJQGFHDMKGFSVIT-WIWCRTCKSA-N
XLogP0.45
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate with MolForge

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Related Compounds

(2S,3R,4R,5S)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70693428
(2S,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70687169
(3S,4R,5S)-2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol bromide
CID 46874352
(3S,4R,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)oxane-3,4,5-triol bromide
CID 70370800
(2R,3R,4S,5R)-2-(9-hydroxy-5,11-dimethyl-1,6-dihydropyrido[4,3-b]carbazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174258872
5-ethyl-2,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol
CID 71341368
2-[2-(2-aminoethoxy)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol chloride
CID 90682277
1-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 147050516
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
1-O-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl] 4-O-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) butanedioate
CID 132519251
2-[(9-hydroxy-2,5,11-trimethyl-6H-pyrido[4,3-b]carbazol-2-ium-10-yl)imino]-3-methylbutanoic acid acetate
CID 5490997
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate?
The IUPAC name of (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate (CID 70687166) is (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate.
What is the SMILES notation for (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate?
The canonical SMILES for (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate is CC(=O)[O-].Cc1c2cc[n+]([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc2c(C)c2c1[nH]c1ccc(O)cc12.
What is the InChIKey of (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate?
The InChIKey is JQGFHDMKGFSVIT-WIWCRTCKSA-N. The full InChI is InChI=1S/C22H22N2O5.C2H4O2/c1-10-15-8-24(22-21(28)20(27)17(9-25)29-22)6-5-13(15)11(2)19-18(10)14-7-12(26)3-4-16(14)23-19;1-2(3)4/h3-8,17,20-22,25-28H,9H2,1-2H3;1H3,(H,3,4)/t17-,20-,21+,22-;/m1./s1.
What are the key properties of (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate?
(2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate has a molecular weight of 454.48 g/mol, XLogP of 0.45, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol acetate is sourced from PubChem (CID 70687166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).