[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate

C40H69NO4Si — CID 58469406

IUPAC[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate
SMILESC=C(C)[C@@H](OC(=O)NCC)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C40H69NO4Si/c1-13-41-35(42)44-32(25(5)6)28-23-26(7)31-33(43-28)34(45-46(14-2,15-3)16-4)38(12)30-18-17-29-36(9,10)27(8)19-20-39(29)24-40(30,39)22-21-37(31,38)11/h26-34H,5,13-24H2,1-4,6-12H3,(H,41,42)/t26-,27+,28-,29+,30+,31+,32-,33+,34+,37-,38-,39-,40+/m1/s1
InChIKeyZCHUEXFHFBLYNW-CVGFWUBXSA-N
MW656.08 g/mol
LogP10.16
Rot. Bonds9

About [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate (PubChem CID 58469406) has the molecular formula C40H69NO4Si and a molecular weight of 656.08 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate.

Molecular Properties

Compound Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate
PubChem CID58469406
Molecular FormulaC40H69NO4Si
Molecular Weight656.08 g/mol
Exact Mass655.50
IUPAC Name[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate
SMILESC=C(C)[C@@H](OC(=O)NCC)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C40H69NO4Si/c1-13-41-35(42)44-32(25(5)6)28-23-26(7)31-33(43-28)34(45-46(14-2,15-3)16-4)38(12)30-18-17-29-36(9,10)27(8)19-20-39(29)24-40(30,39)22-21-37(31,38)11/h26-34H,5,13-24H2,1-4,6-12H3,(H,41,42)/t26-,27+,28-,29+,30+,31+,32-,33+,34+,37-,38-,39-,40+/m1/s1
InChIKeyZCHUEXFHFBLYNW-CVGFWUBXSA-N
XLogP10.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate?
The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate (CID 58469406) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate.
What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate?
The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate is C=C(C)[C@@H](OC(=O)NCC)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O[Si](CC)(CC)CC)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate?
The InChIKey is ZCHUEXFHFBLYNW-CVGFWUBXSA-N. The full InChI is InChI=1S/C40H69NO4Si/c1-13-41-35(42)44-32(25(5)6)28-23-26(7)31-33(43-28)34(45-46(14-2,15-3)16-4)38(12)30-18-17-29-36(9,10)27(8)19-20-39(29)24-40(30,39)22-21-37(31,38)11/h26-34H,5,13-24H2,1-4,6-12H3,(H,41,42)/t26-,27+,28-,29+,30+,31+,32-,33+,34+,37-,38-,39-,40+/m1/s1.
What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate?
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate has a molecular weight of 656.08 g/mol, XLogP of 10.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-enyl] N-ethylcarbamate is sourced from PubChem (CID 58469406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).