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

C25H30N4O9 — CID 67551143

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

(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67551143) has the molecular formula C25H30N4O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67551143
• Molecular Formula: C25H30N4O9
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.20
• IUPAC Name: (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CNCC(=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)C1C2C
• InChI: InChI=1S/C25H30N4O9/c1-8-9-5-6-10(28-11(30)7-27-2)18(31)13(9)19(32)14-12(8)20(33)16-17(29(3)4)21(34)15(24(26)37)23(36)25(16,38)22(14)35/h5-6,8,12,16-17,20,27,31-33,36,38H,7H2,1-4H3,(H2,26,37)(H,28,30)/t8?,12?,16?,17-,20?,25-/m0/s1
• InChIKey: AKIUHWPGSQVERG-CIJJOXOISA-N
• XLogP: -1.35
• TPSA: 222.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67551143) is (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CNCC(=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)C1C2C.

What is the InChIKey of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AKIUHWPGSQVERG-CIJJOXOISA-N. The full InChI is InChI=1S/C25H30N4O9/c1-8-9-5-6-10(28-11(30)7-27-2)18(31)13(9)19(32)14-12(8)20(33)16-17(29(3)4)21(34)15(24(26)37)23(36)25(16,38)22(14)35/h5-6,8,12,16-17,20,27,31-33,36,38H,7H2,1-4H3,(H2,26,37)(H,28,30)/t8?,12?,16?,17-,20?,25-/m0/s1.

What are the key properties of (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 530.53 g/mol, XLogP of -1.35, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67551143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).