(4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C37H34N4O9S — CID 134170225

About (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 134170225) has the molecular formula C37H34N4O9S and a molecular weight of 710.77 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 134170225
• Molecular Formula: C37H34N4O9S
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.20
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(NC(=S)Nc3ccc(-c4cc5ccc(N(C)C)cc5o4)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C37H34N4O9S/c1-15-20-10-11-22(40-36(51)39-18-7-4-16(5-8-18)24-12-17-6-9-19(41(2)3)13-25(17)50-24)31(44)27(20)32(45)29-26(15)30(43)21-14-23(42)28(35(38)48)33(46)37(21,49)34(29)47/h4-13,15,21,26,30,43-46,49H,14H2,1-3H3,(H2,38,48)(H2,39,40,51)/t15-,21+,26+,30+,37+/m0/s1
• InChIKey: JCADFWOBGAOTJT-ZVDBCFPXSA-N
• XLogP: 4.24
• TPSA: 218.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 134170225) is (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(NC(=S)Nc3ccc(-c4cc5ccc(N(C)C)cc5o4)cc3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JCADFWOBGAOTJT-ZVDBCFPXSA-N. The full InChI is InChI=1S/C37H34N4O9S/c1-15-20-10-11-22(40-36(51)39-18-7-4-16(5-8-18)24-12-17-6-9-19(41(2)3)13-25(17)50-24)31(44)27(20)32(45)29-26(15)30(43)21-14-23(42)28(35(38)48)33(46)37(21,49)34(29)47/h4-13,15,21,26,30,43-46,49H,14H2,1-3H3,(H2,38,48)(H2,39,40,51)/t15-,21+,26+,30+,37+/m0/s1.

What are the key properties of (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 710.77 g/mol, XLogP of 4.24, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-9-[[4-[6-(dimethylamino)-1-benzofuran-2-yl]phenyl]carbamothioylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 134170225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).