ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate

C33H37N3O10 — CID 137475990

About ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate

ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate (PubChem CID 137475990) has the molecular formula C33H37N3O10 and a molecular weight of 635.67 g/mol. Its IUPAC name is ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
• PubChem CID: 137475990
• Molecular Formula: C33H37N3O10
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.25
• IUPAC Name: ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate
• SMILES: CCOC(=O)CNCc1ccc(OC)c(-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(=O)C2=C3O)c1
• InChI: InChI=1S/C33H37N3O10/c1-5-46-23(38)14-35-13-15-6-9-22(45-4)18(10-15)17-7-8-21(37)25-19(17)11-16-12-20-27(36(2)3)29(40)26(32(34)43)31(42)33(20,44)30(41)24(16)28(25)39/h6-10,16,20,27,35,37,39,42,44H,5,11-14H2,1-4H3,(H2,34,43)/t16-,20+,27-,33+/m1/s1
• InChIKey: WNMODQOLGDAICQ-HTJDYPPXSA-N
• XLogP: 1.29
• TPSA: 208.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate?

The IUPAC name of ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate (CID 137475990) is ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate.

What is the SMILES notation for ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate?

The canonical SMILES for ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate is CCOC(=O)CNCc1ccc(OC)c(-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(=O)C2=C3O)c1.

What is the InChIKey of ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate?

The InChIKey is WNMODQOLGDAICQ-HTJDYPPXSA-N. The full InChI is InChI=1S/C33H37N3O10/c1-5-46-23(38)14-35-13-15-6-9-22(45-4)18(10-15)17-7-8-21(37)25-19(17)11-16-12-20-27(36(2)3)29(40)26(32(34)43)31(42)33(20,44)30(41)24(16)28(25)39/h6-10,16,20,27,35,37,39,42,44H,5,11-14H2,1-4H3,(H2,34,43)/t16-,20+,27-,33+/m1/s1.

What are the key properties of ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate?

ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate has a molecular weight of 635.67 g/mol, XLogP of 1.29, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[(6aR,10R,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]acetate is sourced from PubChem (CID 137475990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).