[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate

C29H44N2O8 — CID 11884912

About [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate

[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate (PubChem CID 11884912) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
• PubChem CID: 11884912
• Molecular Formula: C29H44N2O8
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.31
• IUPAC Name: [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate
• SMILES: COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCC[C@H]3CO)[C@]2(C)CO)cc(OC)c1
• InChI: InChI=1S/C29H44N2O8/c1-28-10-9-25(39-27(36)30-18-12-20(37-3)14-21(13-18)38-4)29(2,17-33)24(28)8-7-23(34)22(28)15-26(35)31-11-5-6-19(31)16-32/h12-14,19,22-25,32-34H,5-11,15-17H2,1-4H3,(H,30,36)/t19-,22+,23+,24-,25+,28-,29-/m0/s1
• InChIKey: GJVQCXQHRPFZBP-PUHAEKNKSA-N
• XLogP: 3.18
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate (CID 11884912) is [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate.

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

The canonical SMILES for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate is COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCC[C@H]3CO)[C@]2(C)CO)cc(OC)c1.

What is the InChIKey of [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate?

The InChIKey is GJVQCXQHRPFZBP-PUHAEKNKSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-28-10-9-25(39-27(36)30-18-12-20(37-3)14-21(13-18)38-4)29(2,17-33)24(28)8-7-23(34)22(28)15-26(35)31-11-5-6-19(31)16-32/h12-14,19,22-25,32-34H,5-11,15-17H2,1-4H3,(H,30,36)/t19-,22+,23+,24-,25+,28-,29-/m0/s1.

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

[(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate has a molecular weight of 548.68 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4aR,5S,6R,8aS)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11884912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).