9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid

C23H26N2O8 — CID 70909631

IUPAC9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3CC(O)=C(C(N)=O)C(C)(O)C3C(=O)C1=C2O
InChIInChI=1S/C23H26N2O8/c1-23(33)16-9(6-13(26)17(23)21(24)30)4-8-5-10-12(25(2)3)7-11(22(31)32)18(27)15(10)19(28)14(8)20(16)29/h7-9,16,26-28,33H,4-6H2,1-3H3,(H2,24,30)(H,31,32)
InChIKeyZVJPCSHZLVXPEE-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.26
Rot. Bonds3

About 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid

9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid (PubChem CID 70909631) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid.

Molecular Properties

Compound Name9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
PubChem CID70909631
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
SMILESCN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3CC(O)=C(C(N)=O)C(C)(O)C3C(=O)C1=C2O
InChIInChI=1S/C23H26N2O8/c1-23(33)16-9(6-13(26)17(23)21(24)30)4-8-5-10-12(25(2)3)7-11(22(31)32)18(27)15(10)19(28)14(8)20(16)29/h7-9,16,26-28,33H,4-6H2,1-3H3,(H2,24,30)(H,31,32)
InChIKeyZVJPCSHZLVXPEE-UHFFFAOYSA-N
XLogP1.26
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aS,5aR,12aR)-9-acetyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane
CID 158535574
5-carbamoyl-4,6,17,19-tetrahydroxy-4-methyl-2-oxotetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),5,13,15,17-pentaene-14-sulfonic acid
CID 88860292
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylpiperazine-1-carbonyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58676885
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-N-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 58676769
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538
(1S,4aR,11aR,12aS)-3,8-diacetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 59518723

Frequently Asked Questions

What is the IUPAC name of 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The IUPAC name of 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid (CID 70909631) is 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid.
What is the SMILES notation for 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The canonical SMILES for 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid is CN(C)c1cc(C(=O)O)c(O)c2c1CC1CC3CC(O)=C(C(N)=O)C(C)(O)C3C(=O)C1=C2O.
What is the InChIKey of 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
The InChIKey is ZVJPCSHZLVXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-23(33)16-9(6-13(26)17(23)21(24)30)4-8-5-10-12(25(2)3)7-11(22(31)32)18(27)15(10)19(28)14(8)20(16)29/h7-9,16,26-28,33H,4-6H2,1-3H3,(H2,24,30)(H,31,32).
What are the key properties of 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid?
9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 1.26, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbamoyl-4-(dimethylamino)-1,8,10,12-tetrahydroxy-10-methyl-11-oxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid is sourced from PubChem (CID 70909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).