(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C36H42N2O8 — CID 91404538

About (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91404538) has the molecular formula C36H42N2O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91404538
• Molecular Formula: C36H42N2O8
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.29
• IUPAC Name: (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1CCC(Cc2cccc(-c3ccc4c(c3O)C(=O)C3C(=O)[C@@]5(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]5[C@H](O)[C@H]3[C@@H]4C)c2)CC1
• InChI: InChI=1S/C36H42N2O8/c1-16-8-10-18(11-9-16)14-19-6-5-7-20(15-19)22-13-12-21-17(2)23-25(30(40)24(21)29(22)39)33(43)36(46)27(31(23)41)28(38(3)4)32(42)26(34(36)44)35(37)45/h5-7,12-13,15-18,23,25-28,31,39,41,46H,8-11,14H2,1-4H3,(H2,37,45)/t16?,17-,18?,23+,25?,26?,27+,28-,31-,36-/m1/s1
• InChIKey: QOURBJHCGFBPHB-DWLYMUHHSA-N
• XLogP: 2.43
• TPSA: 175.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91404538) is (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CCC(Cc2cccc(-c3ccc4c(c3O)C(=O)C3C(=O)[C@@]5(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]5[C@H](O)[C@H]3[C@@H]4C)c2)CC1.

What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QOURBJHCGFBPHB-DWLYMUHHSA-N. The full InChI is InChI=1S/C36H42N2O8/c1-16-8-10-18(11-9-16)14-19-6-5-7-20(15-19)22-13-12-21-17(2)23-25(30(40)24(21)29(22)39)33(43)36(46)27(31(23)41)28(38(3)4)32(42)26(34(36)44)35(37)45/h5-7,12-13,15-18,23,25-28,31,39,41,46H,8-11,14H2,1-4H3,(H2,37,45)/t16?,17-,18?,23+,25?,26?,27+,28-,31-,36-/m1/s1.

What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,5aS,6S,12aR)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-9-[3-[(4-methylcyclohexyl)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91404538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).