6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene

C43H51N3O14 — CID 142028995

IUPAC6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene
SMILESCC1OC(O)CC(NC(=O)C2CCCN2C(=O)CNC=O)C1O.COCc1ccccc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3
InChIInChI=1S/C21H18O7.C14H23N3O6.C8H10O/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-8-13(21)9(5-12(20)23-8)16-14(22)10-3-2-4-17(10)11(19)6-15-7-18;1-9-7-8-5-3-2-4-6-8/h2-4,9,22,24,26H,5-8H2,1H3;7-10,12-13,20-21H,2-6H2,1H3,(H,15,18)(H,16,22);2-6H,7H2,1H3
InChIKeyPYWVQFLPVAYECH-UHFFFAOYSA-N
MW833.89 g/mol
LogP1.08
Rot. Bonds10

About 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene

6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene (PubChem CID 142028995) has the molecular formula C43H51N3O14 and a molecular weight of 833.89 g/mol. Its IUPAC name is 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene.

Molecular Properties

Compound Name6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene
PubChem CID142028995
Molecular FormulaC43H51N3O14
Molecular Weight833.89 g/mol
Exact Mass833.34
IUPAC Name6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene
SMILESCC1OC(O)CC(NC(=O)C2CCCN2C(=O)CNC=O)C1O.COCc1ccccc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3
InChIInChI=1S/C21H18O7.C14H23N3O6.C8H10O/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-8-13(21)9(5-12(20)23-8)16-14(22)10-3-2-4-17(10)11(19)6-15-7-18;1-9-7-8-5-3-2-4-6-8/h2-4,9,22,24,26H,5-8H2,1H3;7-10,12-13,20-21H,2-6H2,1H3,(H,15,18)(H,16,22);2-6H,7H2,1H3
InChIKeyPYWVQFLPVAYECH-UHFFFAOYSA-N
XLogP1.08
TPSA258.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene with MolForge

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Related Compounds

1-N-(2-amino-2-cyclohexylacetyl)-2-N-(3,6-dihydroxy-2-methyloxan-4-yl)pyrrolidine-1,2-dicarboxamide;6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142028983
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(4R,6R)-6-methoxy-2-methyl-4-morpholin-4-yloxan-3-ol
CID 172625505
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;2-[(3,5-dihydroxy-2-methyloxan-4-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 144637420
N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171818374
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
N-[3-[[2-[[2-[(2S)-2-[2-[(5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carbonyl)amino]ethylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfanylpyridine-2-carboxamide
CID 172565736
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
N-(2-formamidoethyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol;N-[3-[[2-[[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-6-methylsulfonylpyridine-2-carboxamide
CID 171818305

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene?
The IUPAC name of 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene (CID 142028995) is 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene.
What is the SMILES notation for 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene?
The canonical SMILES for 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene is CC1OC(O)CC(NC(=O)C2CCCN2C(=O)CNC=O)C1O.COCc1ccccc1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)CO)CC3.
What is the InChIKey of 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene?
The InChIKey is PYWVQFLPVAYECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7.C14H23N3O6.C8H10O/c1-28-14-4-2-3-11-15(14)21(27)17-16(19(11)25)20(26)12-7-9(13(23)8-22)5-6-10(12)18(17)24;1-8-13(21)9(5-12(20)23-8)16-14(22)10-3-2-4-17(10)11(19)6-15-7-18;1-9-7-8-5-3-2-4-6-8/h2-4,9,22,24,26H,5-8H2,1H3;7-10,12-13,20-21H,2-6H2,1H3,(H,15,18)(H,16,22);2-6H,7H2,1H3.
What are the key properties of 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene?
6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene has a molecular weight of 833.89 g/mol, XLogP of 1.08, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;N-(3,6-dihydroxy-2-methyloxan-4-yl)-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;methoxymethylbenzene is sourced from PubChem (CID 142028995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).