(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C33H39N7O6 — CID 90993637

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 90993637) has the molecular formula C33H39N7O6 and a molecular weight of 629.72 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 90993637
• Molecular Formula: C33H39N7O6
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.30
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(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)cc1
• InChI: InChI=1S/C33H39N7O6/c1-38(2)13-16-7-9-17(10-8-16)18-11-20(39(3)4)19-12-31(36)14-33(37)27(40(5)6)26(43)22(30(35)46)28(44)32(33,15-34)29(45)23(31)25(42)21(19)24(18)41/h7-11,22-23,27,41H,12-14,36-37H2,1-6H3,(H2,35,46)/t22?,23?,27-,31-,32+,33-/m1/s1
• InChIKey: ANBIQRWCZZFMIK-RAKCMWAKSA-N
• XLogP: -0.40
• TPSA: 217.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 90993637) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CN(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)cc1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is ANBIQRWCZZFMIK-RAKCMWAKSA-N. The full InChI is InChI=1S/C33H39N7O6/c1-38(2)13-16-7-9-17(10-8-16)18-11-20(39(3)4)19-12-31(36)14-33(37)27(40(5)6)26(43)22(30(35)46)28(44)32(33,15-34)29(45)23(31)25(42)21(19)24(18)41/h7-11,22-23,27,41H,12-14,36-37H2,1-6H3,(H2,35,46)/t22?,23?,27-,31-,32+,33-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 629.72 g/mol, XLogP of -0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 90993637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).