(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C24H26N2O9 — CID 91574691

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOCC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H26N2O9/c1-26(2)18-12-7-9-6-11-10(14(28)8-35-3)4-5-13(27)16(11)19(29)15(9)21(31)24(12,34)22(32)17(20(18)30)23(25)33/h4-5,9,12,15,17-18,27,34H,6-8H2,1-3H3,(H2,25,33)/t9-,12-,15?,17?,18-,24-/m0/s1
InChIKeyGQERJVWHUBPNNB-GOIBRAFCSA-N
MW486.48 g/mol
LogP-1.30
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91574691) has the molecular formula C24H26N2O9 and a molecular weight of 486.48 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91574691
Molecular FormulaC24H26N2O9
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOCC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C24H26N2O9/c1-26(2)18-12-7-9-6-11-10(14(28)8-35-3)4-5-13(27)16(11)19(29)15(9)21(31)24(12,34)22(32)17(20(18)30)23(25)33/h4-5,9,12,15,17-18,27,34H,6-8H2,1-3H3,(H2,25,33)/t9-,12-,15?,17?,18-,24-/m0/s1
InChIKeyGQERJVWHUBPNNB-GOIBRAFCSA-N
XLogP-1.30
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4S,4aS,5aR,12aS)-7-[2-(cyclopentylamino)acetyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91293425
4-(dimethylamino)-10,12a-dihydroxy-7-(3-methyl-2-oxobutanoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123634867
butyl (6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 91397785
4-(dimethylamino)-10,12a-dihydroxy-7-(2-morpholin-4-ylacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123659167
(4R,4aR,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-pyridin-2-ylacetyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123310254
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(2-methylimidazol-1-yl)acetyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91538863

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91574691) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COCC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is GQERJVWHUBPNNB-GOIBRAFCSA-N. The full InChI is InChI=1S/C24H26N2O9/c1-26(2)18-12-7-9-6-11-10(14(28)8-35-3)4-5-13(27)16(11)19(29)15(9)21(31)24(12,34)22(32)17(20(18)30)23(25)33/h4-5,9,12,15,17-18,27,34H,6-8H2,1-3H3,(H2,25,33)/t9-,12-,15?,17?,18-,24-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 486.48 g/mol, XLogP of -1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxyacetyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91574691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).