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

C26H28N2O9 — CID 137475735

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

[(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate (PubChem CID 137475735) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate
• PubChem CID: 137475735
• Molecular Formula: C26H28N2O9
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.18
• IUPAC Name: [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate
• 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)C3CC3)[C@@H]21
• InChI: InChI=1S/C26H28N2O9/c1-9-11-5-4-6-12(29)14(11)19(30)15-13(9)21(37-25(35)10-7-8-10)17-18(28(2)3)20(31)16(24(27)34)23(33)26(17,36)22(15)32/h4-6,9-10,13,17-18,21,29-30,33,36H,7-8H2,1-3H3,(H2,27,34)/t9-,13-,17-,18+,21+,26-/m1/s1
• InChIKey: RAQRQDCSGACZNN-YJEIBZEISA-N
• XLogP: 0.46
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	0.46
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,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate?

The IUPAC name of [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate (CID 137475735) is [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate.

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

The canonical SMILES for [(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate 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)C3CC3)[C@@H]21.

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

The InChIKey is RAQRQDCSGACZNN-YJEIBZEISA-N. The full InChI is InChI=1S/C26H28N2O9/c1-9-11-5-4-6-12(29)14(11)19(30)15-13(9)21(37-25(35)10-7-8-10)17-18(28(2)3)20(31)16(24(27)34)23(33)26(17,36)22(15)32/h4-6,9-10,13,17-18,21,29-30,33,36H,7-8H2,1-3H3,(H2,27,34)/t9-,13-,17-,18+,21+,26-/m1/s1.

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

[(4S,4aR,5S,5aR,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate has a molecular weight of 512.52 g/mol, XLogP of 0.46, 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,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclopropanecarboxylate is sourced from PubChem (CID 137475735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).