24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C26H25NO11 — CID 67908280

IUPAC24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H14NO4.C6H12O7/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-8H,9-10H2,1H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyLUQSYLIFPGNCMW-IFWQJVLJSA-M
MW527.48 g/mol
LogP-1.40
Rot. Bonds5

About 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 67908280) has the molecular formula C26H25NO11 and a molecular weight of 527.48 g/mol. Its IUPAC name is 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID67908280
Molecular FormulaC26H25NO11
Molecular Weight527.48 g/mol
Exact Mass527.14
IUPAC Name24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C20H14NO4.C6H12O7/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-8H,9-10H2,1H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1
InChIKeyLUQSYLIFPGNCMW-IFWQJVLJSA-M
XLogP-1.40
TPSA182.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 5-1.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

2-hydroxypropanoate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 22155076
hydrogen sulfite;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;hydroxide
CID 162299965
hydrogen sulfate;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 13394149
carbanide;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 158534964
CID 174910342
CID 174910342
12-benzyl-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21),23-nonaene
CID 58064966
ethane;24-octyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 144715418
24-(phenylmethoxymethyl)-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 118655547
9-methoxy-6-methyl-[1,3]benzodioxolo[7,6-c]phenanthridin-6-ium-8-ol
CID 66720564
[1-methoxy-12-methyl-3-(4-phenylphenyl)-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-yl]methanol
CID 58064905
3-ethoxy-1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 102594482
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054

Frequently Asked Questions

What is the IUPAC name of 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 67908280) is 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is LUQSYLIFPGNCMW-IFWQJVLJSA-M. The full InChI is InChI=1S/C20H14NO4.C6H12O7/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-8H,9-10H2,1H3;2-5,7-11H,1H2,(H,12,13)/q+1;/p-1/t;2-,3-,4+,5-/m.1/s1.
What are the key properties of 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 527.48 g/mol, XLogP of -1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 67908280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).