(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H38ClN3O7 — CID 126598076

About (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 126598076) has the molecular formula C31H38ClN3O7 and a molecular weight of 600.11 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 126598076
• Molecular Formula: C31H38ClN3O7
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.24
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNC[C@H]5CC6CC5C6(C)C)c(Cl)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C31H38ClN3O7/c1-30(2)15-5-13(17(30)9-15)10-34-11-14-8-19(36)21-16(23(14)32)6-12-7-18-24(35(3)4)26(38)22(29(33)41)28(40)31(18,42)27(39)20(12)25(21)37/h8,12-13,15,17-18,24,34,36-37,40,42H,5-7,9-11H2,1-4H3,(H2,33,41)/t12-,13+,15?,17?,18-,24-,31-/m0/s1
• InChIKey: OLPJQZLHZNVXKY-NITXYSGBSA-N
• XLogP: 2.39
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	2.39
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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 126598076) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(CNC[C@H]5CC6CC5C6(C)C)c(Cl)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is OLPJQZLHZNVXKY-NITXYSGBSA-N. The full InChI is InChI=1S/C31H38ClN3O7/c1-30(2)15-5-13(17(30)9-15)10-34-11-14-8-19(36)21-16(23(14)32)6-12-7-18-24(35(3)4)26(38)22(29(33)41)28(40)31(18,42)27(39)20(12)25(21)37/h8,12-13,15,17-18,24,34,36-37,40,42H,5-7,9-11H2,1-4H3,(H2,33,41)/t12-,13+,15?,17?,18-,24-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 600.11 g/mol, XLogP of 2.39, 6 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-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methylamino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 126598076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).