(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

C29H28N2O8 — CID 91158627

IUPAC(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccccc1C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C29H28N2O8/c1-12-7-4-5-8-13(12)11-15-14-9-6-10-16(32)17(14)23(33)19-18(15)24(34)21-22(31(2)3)25(35)20(28(30)38)27(37)29(21,39)26(19)36/h4-11,18-22,24,32,34,39H,1-3H3,(H2,30,38)/t18-,19?,20?,21-,22+,24+,29+/m1/s1
InChIKeyMUUYYKHZLVOMIT-SRMYRTQESA-N
MW532.55 g/mol
LogP0.14
Rot. Bonds3

About (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91158627) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID91158627
Molecular FormulaC29H28N2O8
Molecular Weight532.55 g/mol
Exact Mass532.18
IUPAC Name(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
SMILESCc1ccccc1C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIInChI=1S/C29H28N2O8/c1-12-7-4-5-8-13(12)11-15-14-9-6-10-16(32)17(14)23(33)19-18(15)24(34)21-22(31(2)3)25(35)20(28(30)38)27(37)29(21,39)26(19)36/h4-11,18-22,24,32,34,39H,1-3H3,(H2,30,38)/t18-,19?,20?,21-,22+,24+,29+/m1/s1
InChIKeyMUUYYKHZLVOMIT-SRMYRTQESA-N
XLogP0.14
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

6-benzylidene-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91338284
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91560411
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123406936
(4S,4aR,5S,5aS,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123397100
6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91115409
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-6-[(3-formylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123586895
methyl 4-[[(5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-6,6a,7,11a-tetrahydro-5aH-tetracen-5-ylidene]methyl]benzoate
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(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91372977
(4S,4aR,5S,5aS,12aS)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
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(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
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(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
[(4S,4aR,5S,5aS,6Z,12aS)-6-benzylidene-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] propanoate
CID 123613307

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide (CID 91158627) is (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is Cc1ccccc1C=C1c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.
What is the InChIKey of (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MUUYYKHZLVOMIT-SRMYRTQESA-N. The full InChI is InChI=1S/C29H28N2O8/c1-12-7-4-5-8-13(12)11-15-14-9-6-10-16(32)17(14)23(33)19-18(15)24(34)21-22(31(2)3)25(35)20(28(30)38)27(37)29(21,39)26(19)36/h4-11,18-22,24,32,34,39H,1-3H3,(H2,30,38)/t18-,19?,20?,21-,22+,24+,29+/m1/s1.
What are the key properties of (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91158627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).