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

C29H36ClN3O7 — CID 67815529

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67815529) has the molecular formula C29H36ClN3O7 and a molecular weight of 574.07 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67815529
• Molecular Formula: C29H36ClN3O7
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCC1(CNCc2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CCC1
• InChI: InChI=1S/C29H36ClN3O7/c1-4-28(6-5-7-28)12-32-11-14-10-17(34)19-15(21(14)30)8-13-9-16-22(33(2)3)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h10,13,16,22,32,34-35,38,40H,4-9,11-12H2,1-3H3,(H2,31,39)/t13-,16-,22-,29-/m0/s1
• InChIKey: MUTZQMJTQPJCOM-LLESYXQASA-N
• XLogP: 2.29
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
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-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67815529) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCC1(CNCc2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)CCC1.

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

The InChIKey is MUTZQMJTQPJCOM-LLESYXQASA-N. The full InChI is InChI=1S/C29H36ClN3O7/c1-4-28(6-5-7-28)12-32-11-14-10-17(34)19-15(21(14)30)8-13-9-16-22(33(2)3)24(36)20(27(31)39)26(38)29(16,40)25(37)18(13)23(19)35/h10,13,16,22,32,34-35,38,40H,4-9,11-12H2,1-3H3,(H2,31,39)/t13-,16-,22-,29-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[(1-ethylcyclobutyl)methylamino]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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 574.07 g/mol, XLogP of 2.29, 7 rotatable bonds, 6 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-[[(1-ethylcyclobutyl)methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67815529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).