(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

C30H30N2O8 — CID 91560411

IUPAC(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
SMILESCc1cc(C)cc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]23)c1
InChIInChI=1S/C30H30N2O8/c1-12-8-13(2)10-14(9-12)11-16-15-6-5-7-17(33)18(15)24(34)20-19(16)25(35)22-23(32(3)4)26(36)21(29(31)39)28(38)30(22,40)27(20)37/h5-11,19-23,25,33,35,40H,1-4H3,(H2,31,39)/t19-,20?,21?,22-,23+,25+,30+/m1/s1
InChIKeyMCRBDFJZFCUPEH-UFJZBJRQSA-N
MW546.58 g/mol
LogP0.45
Rot. Bonds3

About (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

(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 (PubChem CID 91560411) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91560411
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Name(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
SMILESCc1cc(C)cc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]23)c1
InChIInChI=1S/C30H30N2O8/c1-12-8-13(2)10-14(9-12)11-16-15-6-5-7-17(33)18(15)24(34)20-19(16)25(35)22-23(32(3)4)26(36)21(29(31)39)28(38)30(22,40)27(20)37/h5-11,19-23,25,33,35,40H,1-4H3,(H2,31,39)/t19-,20?,21?,22-,23+,25+,30+/m1/s1
InChIKeyMCRBDFJZFCUPEH-UFJZBJRQSA-N
XLogP0.45
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 50.45
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](O)[C@H]23)c1.
What is the InChIKey of (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?
The InChIKey is MCRBDFJZFCUPEH-UFJZBJRQSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-12-8-13(2)10-14(9-12)11-16-15-6-5-7-17(33)18(15)24(34)20-19(16)25(35)22-23(32(3)4)26(36)21(29(31)39)28(38)30(22,40)27(20)37/h5-11,19-23,25,33,35,40H,1-4H3,(H2,31,39)/t19-,20?,21?,22-,23+,25+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.58 g/mol, XLogP of 0.45, 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)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91560411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).