propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate

C27H33N3O9 — CID 91063512

About propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate

propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate (PubChem CID 91063512) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
• PubChem CID: 91063512
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
• SMILES: CC(C)OC(=O)c1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H33N3O9/c1-10(2)39-26(37)13-9-15(29(3)4)12-7-11-8-14-19(30(5)6)22(33)18(25(28)36)24(35)27(14,38)23(34)16(11)21(32)17(12)20(13)31/h9-11,14,16,18-19,31,38H,7-8H2,1-6H3,(H2,28,36)/t11-,14-,16?,18?,19-,27-/m0/s1
• InChIKey: DBIURNOFWZVMTG-QERTWKSSSA-N
• XLogP: -0.50
• TPSA: 184.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The IUPAC name of propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate (CID 91063512) is propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate.

What is the SMILES notation for propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The canonical SMILES for propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate is CC(C)OC(=O)c1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

The InChIKey is DBIURNOFWZVMTG-QERTWKSSSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-10(2)39-26(37)13-9-15(29(3)4)12-7-11-8-14-19(30(5)6)22(33)18(25(28)36)24(35)27(14,38)23(34)16(11)21(32)17(12)20(13)31/h9-11,14,16,18-19,31,38H,7-8H2,1-6H3,(H2,28,36)/t11-,14-,16?,18?,19-,27-/m0/s1.

What are the key properties of propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate?

propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate has a molecular weight of 543.57 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate is sourced from PubChem (CID 91063512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).