(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H32N4O9 — CID 54731506

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54731506) has the molecular formula C26H32N4O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54731506
• Molecular Formula: C26H32N4O9
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCNCC(=O)Nc1cc(OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C26H32N4O9/c1-5-28-9-15(31)29-13-8-14(39-4)11-6-10-7-12-19(30(2)3)22(34)18(25(27)37)24(36)26(12,38)23(35)16(10)21(33)17(11)20(13)32/h8,10,12,19,28,32-33,36,38H,5-7,9H2,1-4H3,(H2,27,37)(H,29,31)/t10-,12-,19-,26-/m0/s1
• InChIKey: FQGMVZMWNNDQTG-NXHKEXIGSA-N
• XLogP: -0.48
• TPSA: 211.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	7
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,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54731506) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCNCC(=O)Nc1cc(OC)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FQGMVZMWNNDQTG-NXHKEXIGSA-N. The full InChI is InChI=1S/C26H32N4O9/c1-5-28-9-15(31)29-13-8-14(39-4)11-6-10-7-12-19(30(2)3)22(34)18(25(27)37)24(36)26(12,38)23(35)16(10)21(33)17(11)20(13)32/h8,10,12,19,28,32-33,36,38H,5-7,9H2,1-4H3,(H2,27,37)(H,29,31)/t10-,12-,19-,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 544.56 g/mol, XLogP of -0.48, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-(ethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54731506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).