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

C30H36N2O9 — CID 59978843

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

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate (PubChem CID 59978843) has the molecular formula C30H36N2O9 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate
• PubChem CID: 59978843
• Molecular Formula: C30H36N2O9
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.24
• IUPAC Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate
• SMILES: C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)C3CCCCCC3)[C@@H]21
• InChI: InChI=1S/C30H36N2O9/c1-13-15-11-8-12-16(33)18(15)23(34)19-17(13)25(41-29(39)14-9-6-4-5-7-10-14)21-22(32(2)3)24(35)20(28(31)38)27(37)30(21,40)26(19)36/h8,11-14,17,21-22,25,33-34,37,40H,4-7,9-10H2,1-3H3,(H2,31,38)/t13-,17+,21+,22-,25-,30-/m0/s1
• InChIKey: WEKJDAGSVXJOHO-VCUVURMISA-N
• XLogP: 2.02
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate (CID 59978843) is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate.

What is the SMILES notation for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate?

The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate is C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)C3CCCCCC3)[C@@H]21.

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

The InChIKey is WEKJDAGSVXJOHO-VCUVURMISA-N. The full InChI is InChI=1S/C30H36N2O9/c1-13-15-11-8-12-16(33)18(15)23(34)19-17(13)25(41-29(39)14-9-6-4-5-7-10-14)21-22(32(2)3)24(35)20(28(31)38)27(37)30(21,40)26(19)36/h8,11-14,17,21-22,25,33-34,37,40H,4-7,9-10H2,1-3H3,(H2,31,38)/t13-,17+,21+,22-,25-,30-/m0/s1.

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

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate has a molecular weight of 568.62 g/mol, XLogP of 2.02, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cycloheptanecarboxylate is sourced from PubChem (CID 59978843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).