[(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

C33H43N3O9S — CID 58364383

About [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

[(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (PubChem CID 58364383) has the molecular formula C33H43N3O9S and a molecular weight of 657.79 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
• PubChem CID: 58364383
• Molecular Formula: C33H43N3O9S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.27
• IUPAC Name: [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
• SMILES: CC(C)S(=O)(=O)CC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cc6c(cc5C4)OCO6)CN3C(=O)N(C)CCCCC/C=C\[C@@H]1C2
• InChI: InChI=1S/C33H43N3O9S/c1-21(2)46(41,42)19-30(38)33-14-24(33)9-7-5-4-6-8-10-34(3)31(39)36-18-25(13-26(36)27(37)15-33)45-32(40)35-16-22-11-28-29(44-20-43-28)12-23(22)17-35/h7,9,11-12,21,24-26H,4-6,8,10,13-20H2,1-3H3/b9-7-/t24-,25-,26+,33-/m1/s1
• InChIKey: PACOUTHSEVPVJR-SAHDOBBFSA-N
• XLogP: 3.85
• TPSA: 139.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (CID 58364383) is [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is CC(C)S(=O)(=O)CC(=O)[C@]12CC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cc6c(cc5C4)OCO6)CN3C(=O)N(C)CCCCC/C=C\[C@@H]1C2.

What is the InChIKey of [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The InChIKey is PACOUTHSEVPVJR-SAHDOBBFSA-N. The full InChI is InChI=1S/C33H43N3O9S/c1-21(2)46(41,42)19-30(38)33-14-24(33)9-7-5-4-6-8-10-34(3)31(39)36-18-25(13-26(36)27(37)15-33)45-32(40)35-16-22-11-28-29(44-20-43-28)12-23(22)17-35/h7,9,11-12,21,24-26H,4-6,8,10,13-20H2,1-3H3/b9-7-/t24-,25-,26+,33-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

[(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate has a molecular weight of 657.79 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,18R)-14-methyl-2,15-dioxo-4-(2-propan-2-ylsulfonylacetyl)-14,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is sourced from PubChem (CID 58364383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).