4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate

C31H42N3O14TaTbY- — CID 178003257

IUPAC4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
SMILESCNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.O.[Ta].[Tb].[Y]
InChIInChI=1S/C31H40N3O13.H2O.Ta.Tb.Y/c1-32-6-8-42-10-11-43-9-7-33-29(38)24-13-21(3-5-26(24)46-28-15-23(37)14-27(47-28)30(39)40)17-45-31(41)34-25-4-2-20(16-35)12-22(25)18-44-19-36;;;;/h2-5,12-13,23,27-28,32,35,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40);1H2;;;/q-1;;;;
InChIKeyGVSRTSDKDVATBH-UHFFFAOYSA-N
MW1109.46 g/mol
LogP-0.01
Rot. Bonds20

About 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate

4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate (PubChem CID 178003257) has the molecular formula C31H42N3O14TaTbY- and a molecular weight of 1109.46 g/mol. Its IUPAC name is 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate.

Molecular Properties

Compound Name4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
PubChem CID178003257
Molecular FormulaC31H42N3O14TaTbY-
Molecular Weight1109.46 g/mol
Exact Mass1109.05
IUPAC Name4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate
SMILESCNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.O.[Ta].[Tb].[Y]
InChIInChI=1S/C31H40N3O13.H2O.Ta.Tb.Y/c1-32-6-8-42-10-11-43-9-7-33-29(38)24-13-21(3-5-26(24)46-28-15-23(37)14-27(47-28)30(39)40)17-45-31(41)34-25-4-2-20(16-35)12-22(25)18-44-19-36;;;;/h2-5,12-13,23,27-28,32,35,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40);1H2;;;/q-1;;;;
InChIKeyGVSRTSDKDVATBH-UHFFFAOYSA-N
XLogP-0.01
TPSA251.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate with MolForge

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Related Compounds

6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003258
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid;terbium
CID 178003212
6-[2-[2-(2-but-3-ynoxyethoxy)ethylcarbamoyl]-4-[[2-(carboniodidoyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 171561244
6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003351
6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyl]-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178003106
potassium;carbanide;ethane;4-hydroxy-6-[2-[2-(methylamino)ethylcarbamoyl]-4-(oxomethoxymethyl)phenoxy]oxane-2-carboxylic acid
CID 170738509
6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
CID 171561437
(2S,4S)-6-[2-acetamido-4-(hydroxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166485666
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
(2S)-6-[4-(acetyloxymethyl)-2-[2-[6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoylamino]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166154318
6-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-4-[[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 145317469
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate?
The IUPAC name of 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate (CID 178003257) is 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate.
What is the SMILES notation for 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate?
The canonical SMILES for 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate is CNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2CO[C-]=O)ccc1OC1CC(O)CC(C(=O)O)O1.O.[Ta].[Tb].[Y].
What is the InChIKey of 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate?
The InChIKey is GVSRTSDKDVATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N3O13.H2O.Ta.Tb.Y/c1-32-6-8-42-10-11-43-9-7-33-29(38)24-13-21(3-5-26(24)46-28-15-23(37)14-27(47-28)30(39)40)17-45-31(41)34-25-4-2-20(16-35)12-22(25)18-44-19-36;;;;/h2-5,12-13,23,27-28,32,35,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40);1H2;;;/q-1;;;;.
What are the key properties of 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate?
4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate has a molecular weight of 1109.46 g/mol, XLogP of -0.01, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-[[4-(hydroxymethyl)-2-(oxomethoxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid;tantalum;terbium;yttrium;hydrate is sourced from PubChem (CID 178003257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).