[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C25H26N2O9 — CID 58627665

About [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 58627665) has the molecular formula C25H26N2O9 and a molecular weight of 498.49 g/mol. Its IUPAC name is [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 58627665
• Molecular Formula: C25H26N2O9
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.16
• IUPAC Name: [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: C=CNc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)CC)[C@@H]1[C@H]2C
• InChI: InChI=1S/C25H26N2O9/c1-4-14(29)36-21-11-8-13(28)17(24(26)34)22(32)25(11,35)23(33)18-15(21)9(3)10-6-7-12(27-5-2)19(30)16(10)20(18)31/h5-7,9,11,15,21,27,30-32,35H,2,4,8H2,1,3H3,(H2,26,34)/t9-,11+,15+,21+,25+/m0/s1
• InChIKey: WMCUUGWXCHGOJH-IXKYXSERSA-N
• XLogP: 1.47
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 58627665) is [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-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 [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The canonical SMILES for [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is C=CNc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](OC(=O)CC)[C@@H]1[C@H]2C.

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

The InChIKey is WMCUUGWXCHGOJH-IXKYXSERSA-N. The full InChI is InChI=1S/C25H26N2O9/c1-4-14(29)36-21-11-8-13(28)17(24(26)34)22(32)25(11,35)23(33)18-15(21)9(3)10-6-7-12(27-5-2)19(30)16(10)20(18)31/h5-7,9,11,15,21,27,30-32,35H,2,4,8H2,1,3H3,(H2,26,34)/t9-,11+,15+,21+,25+/m0/s1.

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

[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-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 498.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-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 58627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).