(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H36N4O7 — CID 123613539

About (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123613539) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123613539
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C/C=C/c1cc(N(C)C)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/C28H36N4O7/c1-30(2)9-7-8-13-12-17(31(3)4)15-10-14-11-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(14)23(34)19(15)22(13)33/h7-8,12,14,16,18,20-21,33,39H,9-11H2,1-6H3,(H2,29,38)/b8-7+/t14-,16-,18?,20?,21+,28-/m0/s1
• InChIKey: FXMUPZPOSPBBAU-CDPFBHGZSA-N
• XLogP: -0.49
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123613539) is (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C/C=C/c1cc(N(C)C)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 (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FXMUPZPOSPBBAU-CDPFBHGZSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-30(2)9-7-8-13-12-17(31(3)4)15-10-14-11-16-21(32(5)6)24(35)20(27(29)38)26(37)28(16,39)25(36)18(14)23(34)19(15)22(13)33/h7-8,12,14,16,18,20-21,33,39H,9-11H2,1-6H3,(H2,29,38)/b8-7+/t14-,16-,18?,20?,21+,28-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[(E)-3-(dimethylamino)prop-1-enyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123613539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).