(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H32N4O7 — CID 123370787

About (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123370787) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123370787
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1c2c(c(O)c(N)c1-c1ccccc1)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/C29H32N4O7/c1-32(2)21-14-10-13-11-15-22(33(3)4)25(36)19(28(31)39)27(38)29(15,40)26(37)17(13)23(34)18(14)24(35)20(30)16(21)12-8-6-5-7-9-12/h5-9,13,15,17,19,22,35,40H,10-11,30H2,1-4H3,(H2,31,39)/t13-,15-,17?,19?,22-,29-/m0/s1
• InChIKey: JRPNEIWNDWWOLU-YSOFXAIPSA-N
• XLogP: 0.18
• TPSA: 184.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123370787) is (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1c2c(c(O)c(N)c1-c1ccccc1)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,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is JRPNEIWNDWWOLU-YSOFXAIPSA-N. The full InChI is InChI=1S/C29H32N4O7/c1-32(2)21-14-10-13-11-15-22(33(3)4)25(36)19(28(31)39)27(38)29(15,40)26(37)17(13)23(34)18(14)24(35)20(30)16(21)12-8-6-5-7-9-12/h5-9,13,15,17,19,22,35,40H,10-11,30H2,1-4H3,(H2,31,39)/t13-,15-,17?,19?,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-amino-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-8-phenyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123370787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).