(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C34H44N8O6S — CID 59995166

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995166) has the molecular formula C34H44N8O6S and a molecular weight of 692.84 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 59995166
• Molecular Formula: C34H44N8O6S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.31
• IUPAC Name: (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CCN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)s1
• InChI: InChI=1S/C34H44N8O6S/c1-39(2)10-11-42(7)14-17-8-9-21(49-17)18-12-20(40(3)4)19-13-32(37)15-34(38)28(41(5)6)27(45)23(31(36)48)29(46)33(34,16-35)30(47)24(32)26(44)22(19)25(18)43/h8-9,12,28,43-44,46H,10-11,13-15,37-38H2,1-7H3,(H2,36,48)/t28-,32-,33+,34-/m1/s1
• InChIKey: ZFGJEWDVCMVIFK-RAWUVJNISA-N
• XLogP: 0.69
• TPSA: 226.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995166) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)CCN(C)Cc1ccc(-c2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(C#N)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(N)C[C@]2(N)C3)s1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is ZFGJEWDVCMVIFK-RAWUVJNISA-N. The full InChI is InChI=1S/C34H44N8O6S/c1-39(2)10-11-42(7)14-17-8-9-21(49-17)18-12-20(40(3)4)19-13-32(37)15-34(38)28(41(5)6)27(45)23(31(36)48)29(46)33(34,16-35)30(47)24(32)26(44)22(19)25(18)43/h8-9,12,28,43-44,46H,10-11,13-15,37-38H2,1-7H3,(H2,36,48)/t28-,32-,33+,34-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 692.84 g/mol, XLogP of 0.69, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[5-[[2-(dimethylamino)ethyl-methylamino]methyl]thiophen-2-yl]-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).