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

C29H39N5O8 — CID 90730860

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

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90730860) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90730860
• Molecular Formula: C29H39N5O8
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.28
• IUPAC Name: (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNNC(=O)C(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/C29H39N5O8/c1-28(2,3)27(41)32-31-11-13-10-16(33(4)5)14-8-12-9-15-20(34(6)7)23(37)19(26(30)40)25(39)29(15,42)24(38)17(12)22(36)18(14)21(13)35/h10,12,15,17,19-20,31,35,42H,8-9,11H2,1-7H3,(H2,30,40)(H,32,41)/t12-,15-,17?,19?,20+,29-/m0/s1
• InChIKey: MCVLEUIAXIAPNH-NWCCMZTKSA-N
• XLogP: -0.90
• TPSA: 199.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	5
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 (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90730860) is (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNNC(=O)C(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 (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is MCVLEUIAXIAPNH-NWCCMZTKSA-N. The full InChI is InChI=1S/C29H39N5O8/c1-28(2,3)27(41)32-31-11-13-10-16(33(4)5)14-8-12-9-15-20(34(6)7)23(37)19(26(30)40)25(39)29(15,42)24(38)17(12)22(36)18(14)21(13)35/h10,12,15,17,19-20,31,35,42H,8-9,11H2,1-7H3,(H2,30,40)(H,32,41)/t12-,15-,17?,19?,20+,29-/m0/s1.

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

(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 585.66 g/mol, XLogP of -0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90730860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).