6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C23H25NO8 — CID 91391370

IUPAC6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIInChI=1S/C23H25NO8/c1-8(2)13-11-7-10-15(18(27)14-9(22(10,3)31)5-4-6-12(14)25)19(28)23(11,32)20(29)16(17(13)26)21(24)30/h4-6,8,10-11,13,15-16,25,31-32H,7H2,1-3H3,(H2,24,30)
InChIKeyUXZKUFPSTPPTQL-UHFFFAOYSA-N
MW443.45 g/mol
LogP-0.13
Rot. Bonds2

About 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91391370) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91391370
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIInChI=1S/C23H25NO8/c1-8(2)13-11-7-10-15(18(27)14-9(22(10,3)31)5-4-6-12(14)25)19(28)23(11,32)20(29)16(17(13)26)21(24)30/h4-6,8,10-11,13,15-16,25,31-32H,7H2,1-3H3,(H2,24,30)
InChIKeyUXZKUFPSTPPTQL-UHFFFAOYSA-N
XLogP-0.13
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660
[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
CID 123669715
N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
CID 91112684
methyl (6aS,10S,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-10-propan-2-yl-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 90820362
(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91551899
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
(4S,4aS,5aR,12aS)-7-(4-acetylnaphthalen-1-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854778
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(4S,4aS,5aR,12aS)-7-(furan-3-yl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90854886
5-(dimethylamino)-9,14-dihydroxy-1-methyl-6,8,10,12-tetraoxopentacyclo[11.5.1.02,11.04,9.017,19]nonadeca-13,15,17(19)-triene-7-carboxamide
CID 91554435
(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91571288
(4S,4aS,5aR,12aS)-7-[(4-benzylcyclohexyl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91004741

Frequently Asked Questions

What is the IUPAC name of 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91391370) is 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is CC(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12.
What is the InChIKey of 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is UXZKUFPSTPPTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-8(2)13-11-7-10-15(18(27)14-9(22(10,3)31)5-4-6-12(14)25)19(28)23(11,32)20(29)16(17(13)26)21(24)30/h4-6,8,10-11,13,15-16,25,31-32H,7H2,1-3H3,(H2,24,30).
What are the key properties of 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of -0.13, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).