methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate

C23H24N2O10 — CID 91188952

IUPACmethyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cccc(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]21
InChIInChI=1S/C23H24N2O10/c1-25(2)15-14-17(28)11-10(22(33)35-3)7-5-4-6-8(26)9(7)16(27)12(11)19(30)23(14,34)20(31)13(18(15)29)21(24)32/h4-6,10-15,17,26,28,34H,1-3H3,(H2,24,32)/t10-,11-,12?,13?,14-,15+,17+,23+/m1/s1
InChIKeyIVCGCAXXLKGWID-MXRVRINPSA-N
MW488.45 g/mol
LogP-2.45
Rot. Bonds3

About methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate

methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate (PubChem CID 91188952) has the molecular formula C23H24N2O10 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
PubChem CID91188952
Molecular FormulaC23H24N2O10
Molecular Weight488.45 g/mol
Exact Mass488.14
IUPAC Namemethyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate
SMILESCOC(=O)[C@@H]1c2cccc(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]21
InChIInChI=1S/C23H24N2O10/c1-25(2)15-14-17(28)11-10(22(33)35-3)7-5-4-6-8(26)9(7)16(27)12(11)19(30)23(14,34)20(31)13(18(15)29)21(24)32/h4-6,10-15,17,26,28,34H,1-3H3,(H2,24,32)/t10-,11-,12?,13?,14-,15+,17+,23+/m1/s1
InChIKeyIVCGCAXXLKGWID-MXRVRINPSA-N
XLogP-2.45
TPSA201.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate with MolForge

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Related Compounds

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CID 54416524
(4S,4aR,5S,5aR,6R)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide chloride
CID 53313208
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529416
(4S,4aR,5S,5aR,12aS)-6-benzyl-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91369794
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-(2-phenylethoxy)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91602980
(4S,4aS,5R,5aR,6R,12aS)-4-(dimethylamino)-10,12a-dihydroxy-5-methoxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123891965
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123222833
(4S,4aS,5S,5aR,6R,12aS)-5-amino-4-(dimethylamino)-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123586531
6-(2-cyclopentyl-2-oxoethyl)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123173061
(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-6-(hexoxymethyl)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91395628
6-[(2,4-difluorophenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123468352

Frequently Asked Questions

What is the IUPAC name of methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate?
The IUPAC name of methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate (CID 91188952) is methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate.
What is the SMILES notation for methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate?
The canonical SMILES for methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate is COC(=O)[C@@H]1c2cccc(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]21.
What is the InChIKey of methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate?
The InChIKey is IVCGCAXXLKGWID-MXRVRINPSA-N. The full InChI is InChI=1S/C23H24N2O10/c1-25(2)15-14-17(28)11-10(22(33)35-3)7-5-4-6-8(26)9(7)16(27)12(11)19(30)23(14,34)20(31)13(18(15)29)21(24)32/h4-6,10-15,17,26,28,34H,1-3H3,(H2,24,32)/t10-,11-,12?,13?,14-,15+,17+,23+/m1/s1.
What are the key properties of methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate?
methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate has a molecular weight of 488.45 g/mol, XLogP of -2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylate is sourced from PubChem (CID 91188952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).