(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H36N4O9 — CID 54691817

IUPAC(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C28H36N4O9/c1-6-32(7-2)10-14(33)30-13-9-8-12-11(3)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(31(4)5)24(37)18(26(28)39)27(29)40/h8-9,11,15,19-20,23,34-36,39,41H,6-7,10H2,1-5H3,(H2,29,40)(H,30,33)/t11-,15?,19?,20-,23?,28-/m0/s1
InChIKeyWYXLBPJEPHTUOH-GZKAEHRLSA-N
MW572.62 g/mol
LogP-0.22
Rot. Bonds7

About (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54691817) has the molecular formula C28H36N4O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54691817
Molecular FormulaC28H36N4O9
Molecular Weight572.62 g/mol
Exact Mass572.25
IUPAC Name(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C
InChIInChI=1S/C28H36N4O9/c1-6-32(7-2)10-14(33)30-13-9-8-12-11(3)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(31(4)5)24(37)18(26(28)39)27(29)40/h8-9,11,15,19-20,23,34-36,39,41H,6-7,10H2,1-5H3,(H2,29,40)(H,30,33)/t11-,15?,19?,20-,23?,28-/m0/s1
InChIKeyWYXLBPJEPHTUOH-GZKAEHRLSA-N
XLogP-0.22
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 5-0.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54691817) is (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)CC(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1[C@H]2C.
What is the InChIKey of (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WYXLBPJEPHTUOH-GZKAEHRLSA-N. The full InChI is InChI=1S/C28H36N4O9/c1-6-32(7-2)10-14(33)30-13-9-8-12-11(3)15-17(22(35)16(12)21(13)34)25(38)28(41)19(23(15)36)20(31(4)5)24(37)18(26(28)39)27(29)40/h8-9,11,15,19-20,23,34-36,39,41H,6-7,10H2,1-5H3,(H2,29,40)(H,30,33)/t11-,15?,19?,20-,23?,28-/m0/s1.
What are the key properties of (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 572.62 g/mol, XLogP of -0.22, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,12aR)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54691817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).