(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H34FN5O7S — CID 91237696

About (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91237696) has the molecular formula C33H34FN5O7S and a molecular weight of 663.73 g/mol. Its IUPAC name is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91237696
• Molecular Formula: C33H34FN5O7S
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.22
• IUPAC Name: (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C33H34FN5O7S/c1-38(2)21-11-16(12-36-32-37-20(13-47-32)14-5-7-17(34)8-6-14)26(40)23-18(21)9-15-10-19-25(39(3)4)28(42)24(31(35)45)30(44)33(19,46)29(43)22(15)27(23)41/h5-8,11,13,15,19,22,24-25,40,46H,9-10,12H2,1-4H3,(H2,35,45)(H,36,37)/t15-,19-,22?,24?,25?,33-/m0/s1
• InChIKey: GWPIDPIWABCDOX-WCOJZJOGSA-N
• XLogP: 1.81
• TPSA: 183.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91237696) is (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(CNc2nc(-c3ccc(F)cc3)cs2)c(O)c2c1C[C@H]1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GWPIDPIWABCDOX-WCOJZJOGSA-N. The full InChI is InChI=1S/C33H34FN5O7S/c1-38(2)21-11-16(12-36-32-37-20(13-47-32)14-5-7-17(34)8-6-14)26(40)23-18(21)9-15-10-19-25(39(3)4)28(42)24(31(35)45)30(44)33(19,46)29(43)22(15)27(23)41/h5-8,11,13,15,19,22,24-25,40,46H,9-10,12H2,1-4H3,(H2,35,45)(H,36,37)/t15-,19-,22?,24?,25?,33-/m0/s1.

What are the key properties of (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 663.73 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91237696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).