2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid

C40H50N2O16P+ — CID 157399289

IUPAC2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
SMILESCc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)CCC(O)C[n+]4cccc(CC(O)(C(=O)O)P(=O)(O)O)c4)cc3)oc2c1O
InChIInChI=1S/C40H49N2O16P/c1-27-4-11-33-34(45)23-35(58-37(33)36(27)46)29-5-7-30(8-6-29)38(47)41-13-16-55-18-20-57-22-21-56-19-17-54-15-12-31(43)9-10-32(44)26-42-14-2-3-28(25-42)24-40(50,39(48)49)59(51,52)53/h2-8,11,14,23,25,32,44,50H,9-10,12-13,15-22,24,26H2,1H3,(H4-,41,46,47,48,49,51,52,53)/p+1
InChIKeyUCELFCGSYHWKHQ-UHFFFAOYSA-O
MW845.81 g/mol
LogP1.85
Rot. Bonds26

About 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid

2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid (PubChem CID 157399289) has the molecular formula C40H50N2O16P+ and a molecular weight of 845.81 g/mol. Its IUPAC name is 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
PubChem CID157399289
Molecular FormulaC40H50N2O16P+
Molecular Weight845.81 g/mol
Exact Mass845.29
IUPAC Name2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
SMILESCc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)CCC(O)C[n+]4cccc(CC(O)(C(=O)O)P(=O)(O)O)c4)cc3)oc2c1O
InChIInChI=1S/C40H49N2O16P/c1-27-4-11-33-34(45)23-35(58-37(33)36(27)46)29-5-7-30(8-6-29)38(47)41-13-16-55-18-20-57-22-21-56-19-17-54-15-12-31(43)9-10-32(44)26-42-14-2-3-28(25-42)24-40(50,39(48)49)59(51,52)53/h2-8,11,14,23,25,32,44,50H,9-10,12-13,15-22,24,26H2,1H3,(H4-,41,46,47,48,49,51,52,53)/p+1
InChIKeyUCELFCGSYHWKHQ-UHFFFAOYSA-O
XLogP1.85
TPSA272.70 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.81
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-2-[1-[2-hydroxy-7-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]phosphonic acid
CID 157399288
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dimethoxy-4-oxochromen-2-yl)benzamide
CID 170116384
N-[2-[2-[2-[2-[2-[2-[[(3Z,5Z)-5-amino-3,4-bis(ethenyl)-2-methyl-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanedial;ethane
CID 172620743
N-[2-[2-[2-[2-[2-[2-[13-(4-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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide
CID 169146919
N-benzyl-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790210
N-[2-[2-[2-[2-[2-[2-[amino-[(3Z,5Z)-5-amino-4-ethenyl-2-propanoyl-3-[(Z)-prop-1-enyl]-1H-2-benzazocin-6-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;ethane
CID 169146822
N-[2-[2-[2-[2-[2-[2-[13-[4-[6-[hydroxy(oxido)phosphinothioyl]oxyhexylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(8-hydroxy-4-oxo-7-prop-2-enoxychromen-2-yl)benzamide
CID 176755127
4-[4-[7-(ethylcarbamoyloxy)-8-hydroxy-4-oxochromen-2-yl]phenyl]butyl-triphenylphosphanium
CID 166510505
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
N-[2-[2-[2-[2-[amino-[(11Z)-12-amino-5-methyl-6H-benzo[c][1]benzazocin-11-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-4-(7,8-dihydroxy-4-oxochromen-2-yl)benzamide;butanal;N-(6-dihydroxyphosphinothioyloxyhexyl)formamide;ethane;methanol
CID 169146826
11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
CID 108790270
N-[4-(diethylamino)butyl]-4-(6,8-dimethyl-4-oxochromen-2-yl)benzamide
CID 108787093

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid?
The IUPAC name of 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid (CID 157399289) is 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid?
The canonical SMILES for 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid is Cc1ccc2c(=O)cc(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)CCC(O)C[n+]4cccc(CC(O)(C(=O)O)P(=O)(O)O)c4)cc3)oc2c1O.
What is the InChIKey of 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid?
The InChIKey is UCELFCGSYHWKHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49N2O16P/c1-27-4-11-33-34(45)23-35(58-37(33)36(27)46)29-5-7-30(8-6-29)38(47)41-13-16-55-18-20-57-22-21-56-19-17-54-15-12-31(43)9-10-32(44)26-42-14-2-3-28(25-42)24-40(50,39(48)49)59(51,52)53/h2-8,11,14,23,25,32,44,50H,9-10,12-13,15-22,24,26H2,1H3,(H4-,41,46,47,48,49,51,52,53)/p+1.
What are the key properties of 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid?
2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid has a molecular weight of 845.81 g/mol, XLogP of 1.85, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid is sourced from PubChem (CID 157399289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).