(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

C29H26N2O9 — CID 123586895

IUPAC(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4cccc(C=O)c4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H26N2O9/c1-31(2)22-21-24(35)18-15(10-12-5-3-6-13(9-12)11-32)14-7-4-8-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(30)39/h3-11,18-22,24,33,35,40H,1-2H3,(H2,30,39)/b15-10+/t18-,19?,20?,21-,22+,24+,29+/m1/s1
InChIKeyRONKEUQFZMHAEK-YTIXSABJSA-N
MW546.53 g/mol
LogP-0.35
Rot. Bonds4

About (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

(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 (PubChem CID 123586895) has the molecular formula C29H26N2O9 and a molecular weight of 546.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123586895
Molecular FormulaC29H26N2O9
Molecular Weight546.53 g/mol
Exact Mass546.16
IUPAC Name(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
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4cccc(C=O)c4)[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C29H26N2O9/c1-31(2)22-21-24(35)18-15(10-12-5-3-6-13(9-12)11-32)14-7-4-8-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(30)39/h3-11,18-22,24,33,35,40H,1-2H3,(H2,30,39)/b15-10+/t18-,19?,20?,21-,22+,24+,29+/m1/s1
InChIKeyRONKEUQFZMHAEK-YTIXSABJSA-N
XLogP-0.35
TPSA192.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
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(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
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CID 91115409
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CID 91515713
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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(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)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-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
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[(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4/C(=C\c4cccc(C=O)c4)[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is RONKEUQFZMHAEK-YTIXSABJSA-N. The full InChI is InChI=1S/C29H26N2O9/c1-31(2)22-21-24(35)18-15(10-12-5-3-6-13(9-12)11-32)14-7-4-8-16(33)17(14)23(34)19(18)26(37)29(21,40)27(38)20(25(22)36)28(30)39/h3-11,18-22,24,33,35,40H,1-2H3,(H2,30,39)/b15-10+/t18-,19?,20?,21-,22+,24+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.53 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123586895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).