methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate

C28H33NO8 — CID 118083081

IUPACmethyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(C)=O)CC3=O)c1
InChIInChI=1S/C28H33NO8/c1-15(32)7-25(34)23(14-31)17(5-6-30)8-16-9-22-21(3-4-24(33)27(22)26(35)10-16)18-11-19(28(36)37-2)13-20(29)12-18/h3-4,11-13,16-17,23,30-31,33H,5-10,14,29H2,1-2H3
InChIKeyMNNXVJATUGJUAJ-UHFFFAOYSA-N
MW511.57 g/mol
LogP2.72
Rot. Bonds11

About methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate

methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate (PubChem CID 118083081) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate
PubChem CID118083081
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Namemethyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(C)=O)CC3=O)c1
InChIInChI=1S/C28H33NO8/c1-15(32)7-25(34)23(14-31)17(5-6-30)8-16-9-22-21(3-4-24(33)27(22)26(35)10-16)18-11-19(28(36)37-2)13-20(29)12-18/h3-4,11-13,16-17,23,30-31,33H,5-10,14,29H2,1-2H3
InChIKeyMNNXVJATUGJUAJ-UHFFFAOYSA-N
XLogP2.72
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate with MolForge

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Related Compounds

(3R)-7-(3-aminophenyl)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 153525784
6-Hydroxyhexyl 1-amino-9,10-dihydro-4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 90294
(+/-)-2-Amino-2'-hydroxy-3'-(methoxycarbonyl)-1,1'-binaphtyl
CID 10427547
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 18655279
Methyl 4-(2-aminonaphthalen-1-yl)-7-tert-butyl-3-hydroxynaphthalene-2-carboxylate
CID 176436954
Dimethyl 5-[(3-hydroxy-2-naphthoyl)amino]isophthalate
CID 2839980
Butyl 4-aminobenzoate;1,8-dihydroxy-3-methylanthracene-9,10-dione
CID 117595951
Methyl 5-amino-2-hydroxy-3-methyl-6-(2-methylphenyl)benzoate
CID 101465443
Methyl 6-(3-aminophenyl)-2-hydroxy-3,4-dimethylbenzoate
CID 102297849
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-(5-amino-2-hydroxybenzoyl)oxy-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 18655273
Methyl 2-hydroxy-3-(methylperoxymethyl)-5-[[2,4,6-tri(propan-2-yl)phenoxy]sulfinylamino]benzoate
CID 20580421
(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-(5-amino-2-hydroxybenzoyl)oxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54011794

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate?
The IUPAC name of methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate (CID 118083081) is methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate is COC(=O)c1cc(N)cc(-c2ccc(O)c3c2CC(CC(CCO)C(CO)C(=O)CC(C)=O)CC3=O)c1.
What is the InChIKey of methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate?
The InChIKey is MNNXVJATUGJUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8/c1-15(32)7-25(34)23(14-31)17(5-6-30)8-16-9-22-21(3-4-24(33)27(22)26(35)10-16)18-11-19(28(36)37-2)13-20(29)12-18/h3-4,11-13,16-17,23,30-31,33H,5-10,14,29H2,1-2H3.
What are the key properties of methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate?
methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate has a molecular weight of 511.57 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[4-hydroxy-7-[2-(2-hydroxyethyl)-3-(hydroxymethyl)-4,6-dioxoheptyl]-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzoate is sourced from PubChem (CID 118083081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).