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

C33H44N2O7 — CID 91109254

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91109254) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91109254
• Molecular Formula: C33H44N2O7
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCCCC(c1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2)C1CCC(C)CC1
• InChI: InChI=1S/C33H44N2O7/c1-5-6-7-20(17-10-8-16(2)9-11-17)21-13-12-18-14-19-15-22-26(35(3)4)29(38)25(32(34)41)31(40)33(22,42)30(39)24(19)28(37)23(18)27(21)36/h12-13,16-17,19-20,22,24-26,36,42H,5-11,14-15H2,1-4H3,(H2,34,41)/t16?,17?,19-,20?,22-,24?,25?,26-,33-/m1/s1
• InChIKey: HDYVBEIHQKEXRV-HBZOSCRWSA-N
• XLogP: 2.97
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	2.97
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 (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91109254) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCCC(c1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2)C1CCC(C)CC1.

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

The InChIKey is HDYVBEIHQKEXRV-HBZOSCRWSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-5-6-7-20(17-10-8-16(2)9-11-17)21-13-12-18-14-19-15-22-26(35(3)4)29(38)25(32(34)41)31(40)33(22,42)30(39)24(19)28(37)23(18)27(21)36/h12-13,16-17,19-20,22,24-26,36,42H,5-11,14-15H2,1-4H3,(H2,34,41)/t16?,17?,19-,20?,22-,24?,25?,26-,33-/m1/s1.

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 580.72 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-9-[1-(4-methylcyclohexyl)pentyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91109254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).