1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H29NO9 — CID 54722346

IUPAC1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CC(=O)Cc1ccc(O)c2c1C(C)C1C(=C2O)C(=O)C2(O)C(O)=C(C(N)=O)C(=O)CC2C1O
InChIInChI=1S/C26H29NO9/c1-9(2)6-12(28)7-11-4-5-14(29)18-16(11)10(3)17-20(22(18)32)24(34)26(36)13(21(17)31)8-15(30)19(23(26)33)25(27)35/h4-5,9-10,13,17,21,29,31-33,36H,6-8H2,1-3H3,(H2,27,35)
InChIKeyOQOVSYIEBDUYTC-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.11
Rot. Bonds5

About 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722346) has the molecular formula C26H29NO9 and a molecular weight of 499.52 g/mol. Its IUPAC name is 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54722346
Molecular FormulaC26H29NO9
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)CC(=O)Cc1ccc(O)c2c1C(C)C1C(=C2O)C(=O)C2(O)C(O)=C(C(N)=O)C(=O)CC2C1O
InChIInChI=1S/C26H29NO9/c1-9(2)6-12(28)7-11-4-5-14(29)18-16(11)10(3)17-20(22(18)32)24(34)26(36)13(21(17)31)8-15(30)19(23(26)33)25(27)35/h4-5,9-10,13,17,21,29,31-33,36H,6-8H2,1-3H3,(H2,27,35)
InChIKeyOQOVSYIEBDUYTC-UHFFFAOYSA-N
XLogP1.11
TPSA195.45 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648130
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 54713714
(4aR,5S,5aR,6R,12aR)-7-ethenyl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648178
[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
CID 161139930
(4aR,5R,5aR,6S,12aR)-7-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715693
(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715689
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7,12-pentahydroxy-10,11-dimethyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648191
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
(4aR,5aR,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54725380

Frequently Asked Questions

What is the IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722346) is 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CC(=O)Cc1ccc(O)c2c1C(C)C1C(=C2O)C(=O)C2(O)C(O)=C(C(N)=O)C(=O)CC2C1O.
What is the InChIKey of 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OQOVSYIEBDUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO9/c1-9(2)6-12(28)7-11-4-5-14(29)18-16(11)10(3)17-20(22(18)32)24(34)26(36)13(21(17)31)8-15(30)19(23(26)33)25(27)35/h4-5,9-10,13,17,21,29,31-33,36H,6-8H2,1-3H3,(H2,27,35).
What are the key properties of 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 1.11, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).