5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

C35H43N5O14 — CID 156672930

IUPAC5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
SMILESCCC(=O)N1Cc2ccccc2-c2c(nnn2CC(O)C(O)C2OC(OCC3OC(O)C(O)C(O)C3O)(C(=O)O)CC(O)C2NC(C)=O)-c2ccccc21
InChIInChI=1S/C35H43N5O14/c1-3-24(44)39-13-17-8-4-5-9-18(17)27-25(19-10-6-7-11-20(19)39)37-38-40(27)14-22(43)28(45)32-26(36-16(2)41)21(42)12-35(54-32,34(50)51)52-15-23-29(46)30(47)31(48)33(49)53-23/h4-11,21-23,26,28-33,42-43,45-49H,3,12-15H2,1-2H3,(H,36,41)(H,50,51)
InChIKeyBUGJLYHNWCTFMV-UHFFFAOYSA-N
MW757.75 g/mol
LogP-2.16
Rot. Bonds10

About 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid (PubChem CID 156672930) has the molecular formula C35H43N5O14 and a molecular weight of 757.75 g/mol. Its IUPAC name is 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
PubChem CID156672930
Molecular FormulaC35H43N5O14
Molecular Weight757.75 g/mol
Exact Mass757.28
IUPAC Name5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
SMILESCCC(=O)N1Cc2ccccc2-c2c(nnn2CC(O)C(O)C2OC(OCC3OC(O)C(O)C(O)C3O)(C(=O)O)CC(O)C2NC(C)=O)-c2ccccc21
InChIInChI=1S/C35H43N5O14/c1-3-24(44)39-13-17-8-4-5-9-18(17)27-25(19-10-6-7-11-20(19)39)37-38-40(27)14-22(43)28(45)32-26(36-16(2)41)21(42)12-35(54-32,34(50)51)52-15-23-29(46)30(47)31(48)33(49)53-23/h4-11,21-23,26,28-33,42-43,45-49H,3,12-15H2,1-2H3,(H,36,41)(H,50,51)
InChIKeyBUGJLYHNWCTFMV-UHFFFAOYSA-N
XLogP-2.16
TPSA286.72 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.75
LogP ≤ 5-2.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

5-acetamido-2-[(5-acetamido-3,4,6-trihydroxyoxan-2-yl)methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 5065953
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512738
methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118546362
5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
CID 156674794
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 91849772
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10051056
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91846404
5-acetamido-2-[[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 78053217
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 124708467
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102043831
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 176512040
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 156616497

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?
The IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid (CID 156672930) is 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?
The canonical SMILES for 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid is CCC(=O)N1Cc2ccccc2-c2c(nnn2CC(O)C(O)C2OC(OCC3OC(O)C(O)C(O)C3O)(C(=O)O)CC(O)C2NC(C)=O)-c2ccccc21.
What is the InChIKey of 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?
The InChIKey is BUGJLYHNWCTFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O14/c1-3-24(44)39-13-17-8-4-5-9-18(17)27-25(19-10-6-7-11-20(19)39)37-38-40(27)14-22(43)28(45)32-26(36-16(2)41)21(42)12-35(54-32,34(50)51)52-15-23-29(46)30(47)31(48)33(49)53-23/h4-11,21-23,26,28-33,42-43,45-49H,3,12-15H2,1-2H3,(H,36,41)(H,50,51).
What are the key properties of 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?
5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid has a molecular weight of 757.75 g/mol, XLogP of -2.16, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-6-[1,2-dihydroxy-3-(13-propanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)propyl]-4-hydroxy-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 156672930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).