(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H27N3O7S — CID 137475938

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137475938) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137475938
• Molecular Formula: C27H27N3O7S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.16
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cc1ncsc1/C=C/c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C27H27N3O7S/c1-11-17(38-10-29-11)7-5-12-4-6-16(31)19-14(12)8-13-9-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(13)22(19)32/h4-7,10,13,15,21,31-32,35,37H,8-9H2,1-3H3,(H2,28,36)/b7-5+/t13-,15+,21+,27+/m1/s1
• InChIKey: PTOKVSCDFKTZDS-HKYPQVGQSA-N
• XLogP: 1.90
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137475938) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1ncsc1/C=C/c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is PTOKVSCDFKTZDS-HKYPQVGQSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-11-17(38-10-29-11)7-5-12-4-6-16(31)19-14(12)8-13-9-15-21(30(2)3)23(33)20(26(28)36)25(35)27(15,37)24(34)18(13)22(19)32/h4-7,10,13,15,21,31-32,35,37H,8-9H2,1-3H3,(H2,28,36)/b7-5+/t13-,15+,21+,27+/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 1.90, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137475938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).