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

C35H36N2O7 — CID 91105859

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91105859) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-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-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91105859
• Molecular Formula: C35H36N2O7
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.25
• IUPAC Name: (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c2ccccc12
• InChI: InChI=1S/C35H36N2O7/c1-16(2)13-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(38)27-23(22)14-18-15-24-29(37(3)4)31(40)28(34(36)43)33(42)35(24,44)32(41)26(18)30(27)39/h5-12,16,18,24,26,28-29,38,44H,13-15H2,1-4H3,(H2,36,43)/t18-,24-,26?,28?,29-,35-/m1/s1
• InChIKey: NLPOTDUEXHUSRL-IEJSAGHGSA-N
• XLogP: 2.89
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	2.89
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-7-[4-(2-methylpropyl)naphthalen-1-yl]-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-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91105859) is (4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-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-7-[4-(2-methylpropyl)naphthalen-1-yl]-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-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)Cc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]4(O)C(=O)C2C3=O)c2ccccc12.

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

The InChIKey is NLPOTDUEXHUSRL-IEJSAGHGSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-16(2)13-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(38)27-23(22)14-18-15-24-29(37(3)4)31(40)28(34(36)43)33(42)35(24,44)32(41)26(18)30(27)39/h5-12,16,18,24,26,28-29,38,44H,13-15H2,1-4H3,(H2,36,43)/t18-,24-,26?,28?,29-,35-/m1/s1.

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

(4R,4aR,5aS,12aR)-4-(dimethylamino)-10,12a-dihydroxy-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 2.89, 5 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-7-[4-(2-methylpropyl)naphthalen-1-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91105859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).