[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C31H41N3O9 — CID 58461288

About [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 58461288) has the molecular formula C31H41N3O9 and a molecular weight of 599.68 g/mol. Its IUPAC name is [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 58461288
• Molecular Formula: C31H41N3O9
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.28
• IUPAC Name: [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1[C@@H]2C(=C(O)c3c(O)c(C(C)(C)C)cc(N(C)C)c3[C@H]2C)C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]12
• InChI: InChI=1S/C31H41N3O9/c1-10-15(35)43-26-17-12(2)16-14(33(6)7)11-13(30(3,4)5)23(36)18(16)24(37)19(17)27(39)31(42)21(26)22(34(8)9)25(38)20(28(31)40)29(32)41/h11-12,17,21-22,26,36-37,40,42H,10H2,1-9H3,(H2,32,41)/t12-,17+,21+,22-,26-,31-/m1/s1
• InChIKey: DNFCLPNYALYUKI-RQBWWSTNSA-N
• XLogP: 1.82
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The IUPAC name of [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 58461288) is [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

What is the SMILES notation for [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The canonical SMILES for [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCC(=O)O[C@@H]1[C@@H]2C(=C(O)c3c(O)c(C(C)(C)C)cc(N(C)C)c3[C@H]2C)C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]12.

What is the InChIKey of [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The InChIKey is DNFCLPNYALYUKI-RQBWWSTNSA-N. The full InChI is InChI=1S/C31H41N3O9/c1-10-15(35)43-26-17-12(2)16-14(33(6)7)11-13(30(3,4)5)23(36)18(16)24(37)19(17)27(39)31(42)21(26)22(34(8)9)25(38)20(28(31)40)29(32)41/h11-12,17,21-22,26,36-37,40,42H,10H2,1-9H3,(H2,32,41)/t12-,17+,21+,22-,26-,31-/m1/s1.

What are the key properties of [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

[(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 599.68 g/mol, XLogP of 1.82, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,5R,5aS,6S,12aS)-9-tert-butyl-2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 58461288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).