(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine

C30H33Cl2N3O8 — CID 54692953

About (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine (PubChem CID 54692953) has the molecular formula C30H33Cl2N3O8 and a molecular weight of 634.51 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine
• PubChem CID: 54692953
• Molecular Formula: C30H33Cl2N3O8
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.16
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.CNCc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C22H24N2O8.C8H9Cl2N/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-11-5-6-2-7(9)4-8(10)3-6/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);2-4,11H,5H2,1H3/t9-,10-,15-,21+,22-;/m0./s1
• InChIKey: BXWCEXNHNFIXDF-FMZCEJRJSA-N
• XLogP: 2.34
• TPSA: 193.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine?

The IUPAC name of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine (CID 54692953) is (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine.

What is the SMILES notation for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine?

The canonical SMILES for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.CNCc1cc(Cl)cc(Cl)c1.

What is the InChIKey of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine?

The InChIKey is BXWCEXNHNFIXDF-FMZCEJRJSA-N. The full InChI is InChI=1S/C22H24N2O8.C8H9Cl2N/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-11-5-6-2-7(9)4-8(10)3-6/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);2-4,11H,5H2,1H3/t9-,10-,15-,21+,22-;/m0./s1.

What are the key properties of (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine?

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine has a molecular weight of 634.51 g/mol, XLogP of 2.34, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;1-(3,5-dichlorophenyl)-N-methylmethanamine is sourced from PubChem (CID 54692953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).