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

C27H40N2O7 — CID 11884792

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

[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 11884792) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 11884792
• Molecular Formula: C27H40N2O7
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.28
• IUPAC Name: [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H](O)[C@H]3CC(=O)N3CC[C@@H](O)C3)[C@]2(C)CO)cc1
• InChI: InChI=1S/C27H40N2O7/c1-26-12-10-23(36-25(34)28-17-4-6-19(35-3)7-5-17)27(2,16-30)22(26)9-8-21(32)20(26)14-24(33)29-13-11-18(31)15-29/h4-7,18,20-23,30-32H,8-16H2,1-3H3,(H,28,34)/t18-,20-,21-,22-,23-,26+,27+/m1/s1
• InChIKey: BEVVNMCLLYCNRY-OXHCNGLLSA-N
• XLogP: 2.78
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate (CID 11884792) is [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate.

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

The canonical SMILES for [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H](O)[C@H]3CC(=O)N3CC[C@@H](O)C3)[C@]2(C)CO)cc1.

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

The InChIKey is BEVVNMCLLYCNRY-OXHCNGLLSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-26-12-10-23(36-25(34)28-17-4-6-19(35-3)7-5-17)27(2,16-30)22(26)9-8-21(32)20(26)14-24(33)29-13-11-18(31)15-29/h4-7,18,20-23,30-32H,8-16H2,1-3H3,(H,28,34)/t18-,20-,21-,22-,23-,26+,27+/m1/s1.

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

[(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 504.62 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4aR,5S,6R,8aR)-6-hydroxy-1-(hydroxymethyl)-5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 11884792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).