(4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H40N6O8 — CID 91305892

About (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91305892) has the molecular formula C29H40N6O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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: (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91305892
• Molecular Formula: C29H40N6O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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(CNNC(=O)NC(C)(C)C)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/C29H40N6O8/c1-28(2,3)32-27(42)33-31-11-13-10-16(34(4)5)14-8-12-9-15-20(35(6)7)23(38)19(26(30)41)25(40)29(15,43)24(39)17(12)22(37)18(14)21(13)36/h10,12,15,17,19-20,31,36,43H,8-9,11H2,1-7H3,(H2,30,41)(H2,32,33,42)/t12-,15-,17?,19?,20-,29-/m0/s1
• InChIKey: FWVJTWDVVWXDCK-LCKHMBPHSA-N
• XLogP: -0.96
• TPSA: 211.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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 (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91305892) is (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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 (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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 (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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(CNNC(=O)NC(C)(C)C)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 (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is FWVJTWDVVWXDCK-LCKHMBPHSA-N. The full InChI is InChI=1S/C29H40N6O8/c1-28(2,3)32-27(42)33-31-11-13-10-16(34(4)5)14-8-12-9-15-20(35(6)7)23(38)19(26(30)41)25(40)29(15,43)24(39)17(12)22(37)18(14)21(13)36/h10,12,15,17,19-20,31,36,43H,8-9,11H2,1-7H3,(H2,30,41)(H2,32,33,42)/t12-,15-,17?,19?,20-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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 600.67 g/mol, XLogP of -0.96, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-[[2-(tert-butylcarbamoyl)hydrazinyl]methyl]-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 91305892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).