(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H25N3O8 — CID 54684320

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-n5ccc(C=O)c5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25N3O8/c1-28(2)20-14-8-12-7-13-15(29-6-5-11(9-29)10-30)3-4-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(27)36/h3-6,9-10,12,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,27,36)/t12-,14-,20-,26-/m0/s1
InChIKeyQNJFETDOLJQQMS-CKTZFDLHSA-N
MW507.50 g/mol
LogP0.57
Rot. Bonds4

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54684320) has the molecular formula C26H25N3O8 and a molecular weight of 507.50 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54684320
Molecular FormulaC26H25N3O8
Molecular Weight507.50 g/mol
Exact Mass507.16
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-n5ccc(C=O)c5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25N3O8/c1-28(2)20-14-8-12-7-13-15(29-6-5-11(9-29)10-30)3-4-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(27)36/h3-6,9-10,12,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,27,36)/t12-,14-,20-,26-/m0/s1
InChIKeyQNJFETDOLJQQMS-CKTZFDLHSA-N
XLogP0.57
TPSA183.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54684320) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-n5ccc(C=O)c5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QNJFETDOLJQQMS-CKTZFDLHSA-N. The full InChI is InChI=1S/C26H25N3O8/c1-28(2)20-14-8-12-7-13-15(29-6-5-11(9-29)10-30)3-4-16(31)18(13)21(32)17(12)23(34)26(14,37)24(35)19(22(20)33)25(27)36/h3-6,9-10,12,14,20,31-32,35,37H,7-8H2,1-2H3,(H2,27,36)/t12-,14-,20-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(3-formylpyrrol-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54684320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).