(4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C37H38ClN3O8 — CID 58461145

About (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461145) has the molecular formula C37H38ClN3O8 and a molecular weight of 688.18 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461145
• Molecular Formula: C37H38ClN3O8
• Molecular Weight: 688.18 g/mol
• Exact Mass: 687.23
• IUPAC Name: (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1ccc(CNCCc2ccc(Cl)cc2)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C37H38ClN3O8/c1-41(2)31-25-16-20-15-24-22(23-14-19(6-11-27(23)49-3)17-40-13-12-18-4-7-21(38)8-5-18)9-10-26(42)29(24)32(43)28(20)34(45)37(25,48)35(46)30(33(31)44)36(39)47/h4-11,14,20,25,31,40,42-43,46,48H,12-13,15-17H2,1-3H3,(H2,39,47)/t20-,25-,31-,37-/m1/s1
• InChIKey: OFHSMYILRPYYLQ-HKNZLMTOSA-N
• XLogP: 3.63
• TPSA: 182.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.18
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461145) is (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1ccc(CNCCc2ccc(Cl)cc2)cc1-c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OFHSMYILRPYYLQ-HKNZLMTOSA-N. The full InChI is InChI=1S/C37H38ClN3O8/c1-41(2)31-25-16-20-15-24-22(23-14-19(6-11-27(23)49-3)17-40-13-12-18-4-7-21(38)8-5-18)9-10-26(42)29(24)32(43)28(20)34(45)37(25,48)35(46)30(33(31)44)36(39)47/h4-11,14,20,25,31,40,42-43,46,48H,12-13,15-17H2,1-3H3,(H2,39,47)/t20-,25-,31-,37-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 688.18 g/mol, XLogP of 3.63, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-7-[5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methoxyphenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).