(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H38ClN3O7 — CID 67813837

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67813837) has the molecular formula C29H38ClN3O7 and a molecular weight of 576.09 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67813837
• Molecular Formula: C29H38ClN3O7
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.24
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(CCC(C)(C)C)Cc1cc(O)c2c(c1Cl)C[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/C29H38ClN3O7/c1-28(2,3)7-8-33(6)12-14-11-17(34)19-15(21(14)30)9-13-10-16-22(32(4)5)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h11,13,16,22,34-35,38,40H,7-10,12H2,1-6H3,(H2,31,39)/t13-,16-,22-,29-/m0/s1
• InChIKey: MSFLZBXWNJXVIY-LLESYXQASA-N
• XLogP: 2.49
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67813837) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(CCC(C)(C)C)Cc1cc(O)c2c(c1Cl)C[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 (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MSFLZBXWNJXVIY-LLESYXQASA-N. The full InChI is InChI=1S/C29H38ClN3O7/c1-28(2,3)7-8-33(6)12-14-11-17(34)19-15(21(14)30)9-13-10-16-22(32(4)5)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h11,13,16,22,34-35,38,40H,7-10,12H2,1-6H3,(H2,31,39)/t13-,16-,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 576.09 g/mol, XLogP of 2.49, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[3,3-dimethylbutyl(methyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67813837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).