ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate

C31H45N3O8 — CID 11884925

About ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate

ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate (PubChem CID 11884925) has the molecular formula C31H45N3O8 and a molecular weight of 587.71 g/mol. Its IUPAC name is ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate
• PubChem CID: 11884925
• Molecular Formula: C31H45N3O8
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.32
• IUPAC Name: ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CC[C@H](NC(C)=O)C3)[C@]2(C)CO)c1
• InChI: InChI=1S/C31H45N3O8/c1-5-41-28(39)20-7-6-8-21(15-20)33-29(40)42-26-11-13-30(3)23(24(37)9-10-25(30)31(26,4)18-35)16-27(38)34-14-12-22(17-34)32-19(2)36/h6-8,15,22-26,35,37H,5,9-14,16-18H2,1-4H3,(H,32,36)(H,33,40)/t22-,23+,24+,25-,26+,30-,31-/m0/s1
• InChIKey: SIAIEGUORSMMAW-MFTXRVKRSA-N
• XLogP: 3.09
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate?

The IUPAC name of ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate (CID 11884925) is ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate.

What is the SMILES notation for ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate?

The canonical SMILES for ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CC[C@H](NC(C)=O)C3)[C@]2(C)CO)c1.

What is the InChIKey of ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate?

The InChIKey is SIAIEGUORSMMAW-MFTXRVKRSA-N. The full InChI is InChI=1S/C31H45N3O8/c1-5-41-28(39)20-7-6-8-21(15-20)33-29(40)42-26-11-13-30(3)23(24(37)9-10-25(30)31(26,4)18-35)16-27(38)34-14-12-22(17-34)32-19(2)36/h6-8,15,22-26,35,37H,5,9-14,16-18H2,1-4H3,(H,32,36)(H,33,40)/t22-,23+,24+,25-,26+,30-,31-/m0/s1.

What are the key properties of ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate?

ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate has a molecular weight of 587.71 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(1R,2R,4aR,5S,6R,8aS)-5-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl]oxycarbonylamino]benzoate is sourced from PubChem (CID 11884925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).