(4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H29N3O10 — CID 91802028

About (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 91802028) has the molecular formula C25H29N3O10 and a molecular weight of 531.52 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 91802028
• Molecular Formula: C25H29N3O10
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.19
• IUPAC Name: (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc([N+](=O)[O-])c4C[C@@H]3[C@@H](O)[C@H]12
• InChI: InChI=1S/C25H29N3O10/c1-24(2,3)10-7-11(28(37)38)8-6-9-13(19(31)12(8)18(10)30)21(33)25(36)15(17(9)29)16(27(4)5)20(32)14(22(25)34)23(26)35/h7,9,15-17,29-31,34,36H,6H2,1-5H3,(H2,26,35)/t9-,15-,16+,17+,25+/m0/s1
• InChIKey: QLCVZGACZWSURP-CCAMKTKFSA-N
• XLogP: 0.14
• TPSA: 224.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', '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,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 91802028) is (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc([N+](=O)[O-])c4C[C@@H]3[C@@H](O)[C@H]12.

What is the InChIKey of (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is QLCVZGACZWSURP-CCAMKTKFSA-N. The full InChI is InChI=1S/C25H29N3O10/c1-24(2,3)10-7-11(28(37)38)8-6-9-13(19(31)12(8)18(10)30)21(33)25(36)15(17(9)29)16(27(4)5)20(32)14(22(25)34)23(26)35/h7,9,15-17,29-31,34,36H,6H2,1-5H3,(H2,26,35)/t9-,15-,16+,17+,25+/m0/s1.

What are the key properties of (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 0.14, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 91802028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).