(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C31H36N6O10 — CID 91272321

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 91272321) has the molecular formula C31H36N6O10 and a molecular weight of 652.66 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 91272321
• Molecular Formula: C31H36N6O10
• Molecular Weight: 652.66 g/mol
• Exact Mass: 652.25
• IUPAC Name: (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: Cc1ccc(NC(=O)Nc2cc(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[N+](=O)[O-]
• InChI: InChI=1S/C31H36N6O10/c1-12-6-7-14(10-18(12)37(46)47)33-30(44)34-17-11-19(35(2)3)15-8-13-9-16-23(36(4)5)26(40)22(29(32)43)28(42)31(16,45)27(41)20(13)25(39)21(15)24(17)38/h6-7,10-11,13,16,20,22-23,26,38,40,45H,8-9H2,1-5H3,(H2,32,43)(H2,33,34,44)/t13-,16-,20?,22?,23-,26?,31-/m1/s1
• InChIKey: ZAUYBSIEOXCMBN-RJLYRUHTSA-N
• XLogP: 0.59
• TPSA: 245.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.66
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 91272321) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is Cc1ccc(NC(=O)Nc2cc(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[N+](=O)[O-].

What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is ZAUYBSIEOXCMBN-RJLYRUHTSA-N. The full InChI is InChI=1S/C31H36N6O10/c1-12-6-7-14(10-18(12)37(46)47)33-30(44)34-17-11-19(35(2)3)15-8-13-9-16-23(36(4)5)26(40)22(29(32)43)28(42)31(16,45)27(41)20(13)25(39)21(15)24(17)38/h6-7,10-11,13,16,20,22-23,26,38,40,45H,8-9H2,1-5H3,(H2,32,43)(H2,33,34,44)/t13-,16-,20?,22?,23-,26?,31-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 652.66 g/mol, XLogP of 0.59, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[(4-methyl-3-nitrophenyl)carbamoylamino]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 91272321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).