(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H43N3O8 — CID 67815606

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67815606) has the molecular formula C31H43N3O8 and a molecular weight of 585.70 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67815606
• Molecular Formula: C31H43N3O8
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.31
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(CCC(C)(C)C)Cc1cc(O)c2c(c1OC)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H43N3O8/c1-8-34(10-9-30(2,3)4)14-16-13-19(35)21-17(26(16)42-7)11-15-12-18-23(33(5)6)25(37)22(29(32)40)28(39)31(18,41)27(38)20(15)24(21)36/h13,15,18,23,35-36,39,41H,8-12,14H2,1-7H3,(H2,32,40)/t15-,18-,23-,31-/m0/s1
• InChIKey: PEQUXFDVUHCCLZ-AIZPGUGSSA-N
• XLogP: 2.23
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67815606) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CCC(C)(C)C)Cc1cc(O)c2c(c1OC)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PEQUXFDVUHCCLZ-AIZPGUGSSA-N. The full InChI is InChI=1S/C31H43N3O8/c1-8-34(10-9-30(2,3)4)14-16-13-19(35)21-17(26(16)42-7)11-15-12-18-23(33(5)6)25(37)22(29(32)40)28(39)31(18,41)27(38)20(15)24(21)36/h13,15,18,23,35-36,39,41H,8-12,14H2,1-7H3,(H2,32,40)/t15-,18-,23-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.70 g/mol, XLogP of 2.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[3,3-dimethylbutyl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67815606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).