(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H33N3O7 — CID 121486078

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 121486078) has the molecular formula C31H33N3O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 121486078
• Molecular Formula: C31H33N3O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.23
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(C)=C2C3=O)c1
• InChI: InChI=1S/C31H33N3O7/c1-5-33-30(40)16-8-6-7-15(11-16)18-9-10-21(35)23-19(18)12-17-13-20-25(34(3)4)27(37)24(29(32)39)28(38)31(20,41)14(2)22(17)26(23)36/h6-11,17,20,25,35,38,41H,5,12-13H2,1-4H3,(H2,32,39)(H,33,40)/t17-,20-,25-,31+/m0/s1
• InChIKey: CWYAUMLYEXWVGC-ORZJHFNKSA-N
• XLogP: 2.04
• TPSA: 170.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 121486078) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(C)=C2C3=O)c1.

What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CWYAUMLYEXWVGC-ORZJHFNKSA-N. The full InChI is InChI=1S/C31H33N3O7/c1-5-33-30(40)16-8-6-7-15(11-16)18-9-10-21(35)23-19(18)12-17-13-20-25(34(3)4)27(37)24(29(32)39)28(38)31(20,41)14(2)22(17)26(23)36/h6-11,17,20,25,35,38,41H,5,12-13H2,1-4H3,(H2,32,39)(H,33,40)/t17-,20-,25-,31+/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 2.04, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[3-(ethylcarbamoyl)phenyl]-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 121486078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).