(4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C37H44N2O7 — CID 91409270

About (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91409270) has the molecular formula C37H44N2O7 and a molecular weight of 628.77 g/mol. Its IUPAC name is (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91409270
• Molecular Formula: C37H44N2O7
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.31
• IUPAC Name: (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1)CC1CCCCC1
• InChI: InChI=1S/C37H44N2O7/c1-19(15-20-7-5-4-6-8-20)16-21-9-11-22(12-10-21)24-13-14-27(40)29-25(24)17-23-18-26-31(39(2)3)33(42)30(36(38)45)35(44)37(26,46)34(43)28(23)32(29)41/h9-14,19-20,23,26,28,30-31,40,46H,4-8,15-18H2,1-3H3,(H2,38,45)/t19?,23-,26-,28?,30?,31?,37-/m1/s1
• InChIKey: KYHFGWMYKLAQOM-GQWJRIPYSA-N
• XLogP: 3.68
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91409270) is (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)cc1)CC1CCCCC1.

What is the InChIKey of (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is KYHFGWMYKLAQOM-GQWJRIPYSA-N. The full InChI is InChI=1S/C37H44N2O7/c1-19(15-20-7-5-4-6-8-20)16-21-9-11-22(12-10-21)24-13-14-27(40)29-25(24)17-23-18-26-31(39(2)3)33(42)30(36(38)45)35(44)37(26,46)34(43)28(23)32(29)41/h9-14,19-20,23,26,28,30-31,40,46H,4-8,15-18H2,1-3H3,(H2,38,45)/t19?,23-,26-,28?,30?,31?,37-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-7-[4-(3-cyclohexyl-2-methylpropyl)phenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91409270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).