(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane

C23H28N2O7 — CID 90802317

IUPAC(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
SMILESCC.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C21H22N2O7.C2H6/c1-23(2)14-13-16(25)10-7-8-5-3-4-6-9(8)15(24)11(10)18(27)21(13,30)19(28)12(17(14)26)20(22)29;1-2/h3-6,10,13-14,16,24-25,28,30H,7H2,1-2H3,(H2,22,29);1-2H3/t10-,13-,14+,16+,21+;/m1./s1
InChIKeyCOJPNGLMJHCZQO-XHKGQUBDSA-N
MW444.48 g/mol
LogP0.26
Rot. Bonds2

About (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane

(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane (PubChem CID 90802317) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane.

Molecular Properties

Compound Name(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
PubChem CID90802317
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
SMILESCC.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3[C@H](O)[C@@H]12
InChIInChI=1S/C21H22N2O7.C2H6/c1-23(2)14-13-16(25)10-7-8-5-3-4-6-9(8)15(24)11(10)18(27)21(13,30)19(28)12(17(14)26)20(22)29;1-2/h3-6,10,13-14,16,24-25,28,30H,7H2,1-2H3,(H2,22,29);1-2H3/t10-,13-,14+,16+,21+;/m1./s1
InChIKeyCOJPNGLMJHCZQO-XHKGQUBDSA-N
XLogP0.26
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4aR,11aR,12R,12aR)-3-acetyl-1-(dimethylamino)-12-ethoxy-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;[(4S,4aR,5R,5aR,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] acetate;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5R,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157131623
(6S,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-diazonium
CID 88877002
(4S,4aR,5S,5aS,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54728492
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;chloride
CID 74764321
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
(4S,4aR,5S,5aS,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 95566287
(4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91802028
(4R)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 155901390
calcium (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 77014435
(6R,7S,10aR)-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide
CID 54712157
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 170924184

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane?
The IUPAC name of (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane (CID 90802317) is (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane.
What is the SMILES notation for (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane?
The canonical SMILES for (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane is CC.CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4ccccc4C[C@H]3[C@H](O)[C@@H]12.
What is the InChIKey of (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane?
The InChIKey is COJPNGLMJHCZQO-XHKGQUBDSA-N. The full InChI is InChI=1S/C21H22N2O7.C2H6/c1-23(2)14-13-16(25)10-7-8-5-3-4-6-9(8)15(24)11(10)18(27)21(13,30)19(28)12(17(14)26)20(22)29;1-2/h3-6,10,13-14,16,24-25,28,30H,7H2,1-2H3,(H2,22,29);1-2H3/t10-,13-,14+,16+,21+;/m1./s1.
What are the key properties of (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane?
(4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane has a molecular weight of 444.48 g/mol, XLogP of 0.26, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aR,12aR)-4-(dimethylamino)-1,5,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane is sourced from PubChem (CID 90802317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).