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

C29H24N4O10S — CID 58627688

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

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58627688) has the molecular formula C29H24N4O10S and a molecular weight of 620.60 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58627688
• Molecular Formula: C29H24N4O10S
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.12
• IUPAC Name: (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(Nc3ncc(-c4cccc([N+](=O)[O-])c4)s3)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/C29H24N4O10S/c1-10-13-5-6-15(32-28-31-9-17(44-28)11-3-2-4-12(7-11)33(42)43)23(36)19(13)24(37)21-18(10)22(35)14-8-16(34)20(27(30)40)25(38)29(14,41)26(21)39/h2-7,9-10,14,18,22,35-38,41H,8H2,1H3,(H2,30,40)(H,31,32)/t10-,14+,18+,22+,29+/m0/s1
• InChIKey: OLWWODYJHFZWDG-ZRBDZBQVSA-N
• XLogP: 2.73
• TPSA: 246.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58627688) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is C[C@H]1c2ccc(Nc3ncc(-c4cccc([N+](=O)[O-])c4)s3)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)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OLWWODYJHFZWDG-ZRBDZBQVSA-N. The full InChI is InChI=1S/C29H24N4O10S/c1-10-13-5-6-15(32-28-31-9-17(44-28)11-3-2-4-12(7-11)33(42)43)23(36)19(13)24(37)21-18(10)22(35)14-8-16(34)20(27(30)40)25(38)29(14,41)26(21)39/h2-7,9-10,14,18,22,35-38,41H,8H2,1H3,(H2,30,40)(H,31,32)/t10-,14+,18+,22+,29+/m0/s1.

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

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 620.60 g/mol, XLogP of 2.73, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[5-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58627688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).