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

C31H30N4O8S — CID 54684375

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

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54684375) has the molecular formula C31H30N4O8S and a molecular weight of 618.67 g/mol. Its IUPAC name is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54684375
• Molecular Formula: C31H30N4O8S
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.18
• IUPAC Name: (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(Nc3ncc(-c4ccccc4)s3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
• InChI: InChI=1S/C31H30N4O8S/c1-12-14-9-10-15(34-30-33-11-16(44-30)13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(32)42)28(41)31(21,43)27(19)40/h4-12,17,21-22,25,36-38,41,43H,1-3H3,(H2,32,42)(H,33,34)/t12-,17?,21?,22-,25?,31-/m0/s1
• InChIKey: LJCDXGPMSBTXBO-HRBDUFGNSA-N
• XLogP: 2.36
• TPSA: 206.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54684375) is (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(Nc3ncc(-c4ccccc4)s3)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.

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

The InChIKey is LJCDXGPMSBTXBO-HRBDUFGNSA-N. The full InChI is InChI=1S/C31H30N4O8S/c1-12-14-9-10-15(34-30-33-11-16(44-30)13-7-5-4-6-8-13)23(36)18(14)24(37)19-17(12)25(38)21-22(35(2)3)26(39)20(29(32)42)28(41)31(21,43)27(19)40/h4-12,17,21-22,25,36-38,41,43H,1-3H3,(H2,32,42)(H,33,34)/t12-,17?,21?,22-,25?,31-/m0/s1.

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

(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 618.67 g/mol, XLogP of 2.36, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54684375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).