(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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

C39H39N5O9S — CID 87413383

About (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 87413383) has the molecular formula C39H39N5O9S and a molecular weight of 753.83 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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: 87413383
• Molecular Formula: C39H39N5O9S
• Molecular Weight: 753.83 g/mol
• Exact Mass: 753.25
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C39H39N5O9S/c1-16-21-12-13-22(42-38(54)41-19-9-6-17(7-10-19)23-14-18-8-11-20(43(2)3)15-24(18)53-23)31(45)26(21)32(46)27-25(16)33(47)29-30(44(4)5)34(48)28(37(40)51)36(50)39(29,52)35(27)49/h6-16,25,29-30,33,45-47,50,52H,1-5H3,(H2,40,51)(H2,41,42,54)/t16-,25+,29+,30-,33-,39-/m0/s1
• InChIKey: VBZZOJPFVLWHLA-FNGBHGIRSA-N
• XLogP: 3.78
• TPSA: 222.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.83
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 87413383) is (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 VBZZOJPFVLWHLA-FNGBHGIRSA-N. The full InChI is InChI=1S/C39H39N5O9S/c1-16-21-12-13-22(42-38(54)41-19-9-6-17(7-10-19)23-14-18-8-11-20(43(2)3)15-24(18)53-23)31(45)26(21)32(46)27-25(16)33(47)29-30(44(4)5)34(48)28(37(40)51)36(50)39(29,52)35(27)49/h6-16,25,29-30,33,45-47,50,52H,1-5H3,(H2,40,51)(H2,41,42,54)/t16-,25+,29+,30-,33-,39-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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?

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 753.83 g/mol, XLogP of 3.78, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-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 87413383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).