(4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide

C26H37N3O7 — CID 163536431

About (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide (PubChem CID 163536431) has the molecular formula C26H37N3O7 and a molecular weight of 503.60 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide
• PubChem CID: 163536431
• Molecular Formula: C26H37N3O7
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.26
• IUPAC Name: (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C(C(C)(C)C)=CC(CN)C4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C26H37N3O7/c1-25(2,3)14-8-11(9-27)12-6-10-7-13-18(29(4)5)21(32)17(24(28)35)23(34)26(13,36)22(33)15(10)20(31)16(12)19(14)30/h8,10-13,17-18,21,30-32,36H,6-7,9,27H2,1-5H3,(H2,28,35)/t10-,11?,12?,13-,17?,18-,21?,26-/m0/s1
• InChIKey: WHIQOGUGSILGFV-HQBKTKIZSA-N
• XLogP: 0.10
• TPSA: 187.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide (CID 163536431) is (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide is CN(C)[C@@H]1C(O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C(C(C)(C)C)=CC(CN)C4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide?

The InChIKey is WHIQOGUGSILGFV-HQBKTKIZSA-N. The full InChI is InChI=1S/C26H37N3O7/c1-25(2,3)14-8-11(9-27)12-6-10-7-13-18(29(4)5)21(32)17(24(28)35)23(34)26(13,36)22(33)15(10)20(31)16(12)19(14)30/h8,10-13,17-18,21,30-32,36H,6-7,9,27H2,1-5H3,(H2,28,35)/t10-,11?,12?,13-,17?,18-,21?,26-/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 0.10, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-7-(aminomethyl)-9-tert-butyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6,6a,7-octahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 163536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).