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

C35H42N4O8 — CID 58461386

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461386) has the molecular formula C35H42N4O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461386
• Molecular Formula: C35H42N4O8
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.30
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1ccc(CC(=O)CCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1
• InChI: InChI=1S/C35H42N4O8/c1-37(2)20-10-7-17(8-11-20)13-21(40)12-9-18-16-24(38(3)4)22-14-19-15-23-28(39(5)6)31(43)27(34(36)46)33(45)35(23,47)32(44)25(19)30(42)26(22)29(18)41/h7-8,10-11,16,19,23,28,41-42,45,47H,9,12-15H2,1-6H3,(H2,36,46)/t19-,23-,28-,35-/m0/s1
• InChIKey: LCUYIRSEOOGZDE-UIITXCOLSA-N
• XLogP: 1.84
• TPSA: 184.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461386) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1ccc(CC(=O)CCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)cc1.

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

The InChIKey is LCUYIRSEOOGZDE-UIITXCOLSA-N. The full InChI is InChI=1S/C35H42N4O8/c1-37(2)20-10-7-17(8-11-20)13-21(40)12-9-18-16-24(38(3)4)22-14-19-15-23-28(39(5)6)31(43)27(34(36)46)33(45)35(23,47)32(44)25(19)30(42)26(22)29(18)41/h7-8,10-11,16,19,23,28,41-42,45,47H,9,12-15H2,1-6H3,(H2,36,46)/t19-,23-,28-,35-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 646.74 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[4-[4-(dimethylamino)phenyl]-3-oxobutyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).