2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

C27H33N3O9 — CID 123797607

About 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (PubChem CID 123797607) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• PubChem CID: 123797607
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• SMILES: CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)OCC(C)(C)C)c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H33N3O9/c1-26(2,3)10-39-25(37)29-14-7-6-11-8-12-9-13-18(30(4)5)21(33)17(24(28)36)23(35)27(13,38)22(34)16(12)20(32)15(11)19(14)31/h6-7,12-13,16-18,31,38H,8-10H2,1-5H3,(H2,28,36)(H,29,37)/t12-,13-,16?,17?,18+,27-/m0/s1
• InChIKey: CDWGKXXWPRRLIU-GOOSFQRNSA-N
• XLogP: 0.46
• TPSA: 193.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (CID 123797607) is 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is CN(C)[C@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)OCC(C)(C)C)c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The InChIKey is CDWGKXXWPRRLIU-GOOSFQRNSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-26(2,3)10-39-25(37)29-14-7-6-11-8-12-9-13-18(30(4)5)21(33)17(24(28)36)23(35)27(13,38)22(34)16(12)20(32)15(11)19(14)31/h6-7,12-13,16-18,31,38H,8-10H2,1-5H3,(H2,28,36)(H,29,37)/t12-,13-,16?,17?,18+,27-/m0/s1.

What are the key properties of 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate has a molecular weight of 543.57 g/mol, XLogP of 0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(5aR,6aS,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 123797607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).