(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C21H17NO8 — CID 91016813

IUPAC(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](C=O)[C@H]12
InChIInChI=1S/C21H17NO8/c1-7-8-3-2-4-11(24)14(8)17(26)16-13(7)9(6-23)10-5-12(25)15(20(22)29)18(27)21(10,30)19(16)28/h2-4,6,9-10,13,15-16,24,30H,1,5H2,(H2,22,29)/t9-,10-,13+,15?,16?,21-/m1/s1
InChIKeyYFYSAJLFYKVFQC-COZKHRDGSA-N
MW411.37 g/mol
LogP-0.78
Rot. Bonds2

About (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91016813) has the molecular formula C21H17NO8 and a molecular weight of 411.37 g/mol. Its IUPAC name is (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91016813
Molecular FormulaC21H17NO8
Molecular Weight411.37 g/mol
Exact Mass411.10
IUPAC Name(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESC=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](C=O)[C@H]12
InChIInChI=1S/C21H17NO8/c1-7-8-3-2-4-11(24)14(8)17(26)16-13(7)9(6-23)10-5-12(25)15(20(22)29)18(27)21(10,30)19(16)28/h2-4,6,9-10,13,15-16,24,30H,1,5H2,(H2,22,29)/t9-,10-,13+,15?,16?,21-/m1/s1
InChIKeyYFYSAJLFYKVFQC-COZKHRDGSA-N
XLogP-0.78
TPSA168.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
6-[(2-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90822783
6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91348034
6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91474476
(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123471713
(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91308345
(4R,4aR,5R,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 129009876
[(4aR,5S,5aR,6R,12aS)-2-carbamoyl-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 3-methylbutanoate
CID 90875487
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 91046725
(4aR,5aR,12aS)-7-(2-cyclopentyl-2-oxoethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90752750

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91016813) is (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](C=O)[C@H]12.
What is the InChIKey of (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is YFYSAJLFYKVFQC-COZKHRDGSA-N. The full InChI is InChI=1S/C21H17NO8/c1-7-8-3-2-4-11(24)14(8)17(26)16-13(7)9(6-23)10-5-12(25)15(20(22)29)18(27)21(10,30)19(16)28/h2-4,6,9-10,13,15-16,24,30H,1,5H2,(H2,22,29)/t9-,10-,13+,15?,16?,21-/m1/s1.
What are the key properties of (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 411.37 g/mol, XLogP of -0.78, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aS,12aS)-5-formyl-10,12a-dihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91016813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).