[(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] cyclopentanecarboxylate

C28H32N2O9 — CID 59978840

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] cyclopentanecarboxylate

[(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] cyclopentanecarboxylate (PubChem CID 59978840) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 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] cyclopentanecarboxylate.

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] cyclopentanecarboxylate
• PubChem CID: 59978840
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• 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] cyclopentanecarboxylate
• 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)C3CCCC3)[C@@H]21
• InChI: InChI=1S/C28H32N2O9/c1-11-13-9-6-10-14(31)16(13)21(32)17-15(11)23(39-27(37)12-7-4-5-8-12)19-20(30(2)3)22(33)18(26(29)36)25(35)28(19,38)24(17)34/h6,9-12,15,19-20,23,31-32,35,38H,4-5,7-8H2,1-3H3,(H2,29,36)/t11-,15+,19+,20-,23-,28-/m0/s1
• InChIKey: SBZDEPVYVQWWHV-AGUQABAASA-N
• XLogP: 1.24
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.24
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] cyclopentanecarboxylate?

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] cyclopentanecarboxylate (CID 59978840) 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] cyclopentanecarboxylate.

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] cyclopentanecarboxylate?

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] cyclopentanecarboxylate 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)C3CCCC3)[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] cyclopentanecarboxylate?

The InChIKey is SBZDEPVYVQWWHV-AGUQABAASA-N. The full InChI is InChI=1S/C28H32N2O9/c1-11-13-9-6-10-14(31)16(13)21(32)17-15(11)23(39-27(37)12-7-4-5-8-12)19-20(30(2)3)22(33)18(26(29)36)25(35)28(19,38)24(17)34/h6,9-12,15,19-20,23,31-32,35,38H,4-5,7-8H2,1-3H3,(H2,29,36)/t11-,15+,19+,20-,23-,28-/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] cyclopentanecarboxylate?

[(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] cyclopentanecarboxylate has a molecular weight of 540.57 g/mol, XLogP of 1.24, 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] cyclopentanecarboxylate is sourced from PubChem (CID 59978840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).