(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H27N3O9 — CID 90975165

IUPAC(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2c(O)ccc2O)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H27N3O9/c1-28(2)14-7-11(9-29-16(31)3-4-17(29)32)21(33)19-13(14)6-10-5-12-8-15(30)20(25(27)37)24(36)26(12,38)23(35)18(10)22(19)34/h3-4,7,10,12,18,20,31-33,38H,5-6,8-9H2,1-2H3,(H2,27,37)/t10?,12?,18?,20?,26-/m0/s1
InChIKeyQDELVEVTKMHYBD-LVHGSFDWSA-N
MW525.51 g/mol
LogP-0.35
Rot. Bonds4

About (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90975165) has the molecular formula C26H27N3O9 and a molecular weight of 525.51 g/mol. Its IUPAC name is (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90975165
Molecular FormulaC26H27N3O9
Molecular Weight525.51 g/mol
Exact Mass525.17
IUPAC Name(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(Cn2c(O)ccc2O)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C26H27N3O9/c1-28(2)14-7-11(9-29-16(31)3-4-17(29)32)21(33)19-13(14)6-10-5-12-8-15(30)20(25(27)37)24(36)26(12,38)23(35)18(10)22(19)34/h3-4,7,10,12,18,20,31-33,38H,5-6,8-9H2,1-2H3,(H2,27,37)/t10?,12?,18?,20?,26-/m0/s1
InChIKeyQDELVEVTKMHYBD-LVHGSFDWSA-N
XLogP-0.35
TPSA200.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90975165) is (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(Cn2c(O)ccc2O)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QDELVEVTKMHYBD-LVHGSFDWSA-N. The full InChI is InChI=1S/C26H27N3O9/c1-28(2)14-7-11(9-29-16(31)3-4-17(29)32)21(33)19-13(14)6-10-5-12-8-15(30)20(25(27)37)24(36)26(12,38)23(35)18(10)22(19)34/h3-4,7,10,12,18,20,31-33,38H,5-6,8-9H2,1-2H3,(H2,27,37)/t10?,12?,18?,20?,26-/m0/s1.
What are the key properties of (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 525.51 g/mol, XLogP of -0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[(2,5-dihydroxypyrrol-1-yl)methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90975165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).