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

C29H32N4O9S — CID 91414820

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

(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91414820) has the molecular formula C29H32N4O9S and a molecular weight of 612.66 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91414820
• Molecular Formula: C29H32N4O9S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.19
• IUPAC Name: (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C29H32N4O9S/c1-32(2)18-12-17(31-43(41,42)14-8-6-5-7-9-14)23(34)20-15(18)10-13-11-16-22(33(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(13)24(20)35/h5-9,12-13,16,19,21-22,31,34,40H,10-11H2,1-4H3,(H2,30,39)/t13-,16-,19?,21?,22-,29-/m1/s1
• InChIKey: ORZIFQHOMQKACY-WPYLTYITSA-N
• XLogP: -0.27
• TPSA: 204.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91414820) is (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NS(=O)(=O)c2ccccc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ORZIFQHOMQKACY-WPYLTYITSA-N. The full InChI is InChI=1S/C29H32N4O9S/c1-32(2)18-12-17(31-43(41,42)14-8-6-5-7-9-14)23(34)20-15(18)10-13-11-16-22(33(3)4)25(36)21(28(30)39)27(38)29(16,40)26(37)19(13)24(20)35/h5-9,12-13,16,19,21-22,31,34,40H,10-11H2,1-4H3,(H2,30,39)/t13-,16-,19?,21?,22-,29-/m1/s1.

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

(4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 612.66 g/mol, XLogP of -0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-9-(benzenesulfonamido)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91414820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).