[(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-methylpropyl] N-methylcarbamate

C39H69NO4Si — CID 58469084

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-methylpropyl] N-methylcarbamate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)NC)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C39H69NO4Si/c1-13-45(14-2,15-3)44-33-32-30(25(6)22-27(42-32)31(24(4)5)43-34(41)40-12)36(10)20-21-39-23-38(39)19-18-26(7)35(8,9)28(38)16-17-29(39)37(33,36)11/h24-33H,13-23H2,1-12H3,(H,40,41)/t25-,26+,27-,28+,29+,30+,31-,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyLYMGMDIOCWUKRQ-PVUFLEGQSA-N
MW644.07 g/mol
LogP9.85
Rot. Bonds8

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-methylpropyl] N-methylcarbamate

[(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-methylpropyl] N-methylcarbamate (PubChem CID 58469084) has the molecular formula C39H69NO4Si and a molecular weight of 644.07 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-methylpropyl] N-methylcarbamate.

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-methylpropyl] N-methylcarbamate
PubChem CID58469084
Molecular FormulaC39H69NO4Si
Molecular Weight644.07 g/mol
Exact Mass643.50
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-methylpropyl] N-methylcarbamate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)NC)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C39H69NO4Si/c1-13-45(14-2,15-3)44-33-32-30(25(6)22-27(42-32)31(24(4)5)43-34(41)40-12)36(10)20-21-39-23-38(39)19-18-26(7)35(8,9)28(38)16-17-29(39)37(33,36)11/h24-33H,13-23H2,1-12H3,(H,40,41)/t25-,26+,27-,28+,29+,30+,31-,32+,33+,36-,37-,38-,39+/m1/s1
InChIKeyLYMGMDIOCWUKRQ-PVUFLEGQSA-N
XLogP9.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.07
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-methylpropyl] N-methylcarbamate 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-methylpropyl] N-methylcarbamate?
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-methylpropyl] N-methylcarbamate (CID 58469084) 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-methylpropyl] N-methylcarbamate.
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-methylpropyl] N-methylcarbamate?
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-methylpropyl] N-methylcarbamate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(=O)NC)C(C)C)C[C@@H](C)[C@@H]2[C@@]2(C)CC[C@@]34C[C@@]35CC[C@H](C)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
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-methylpropyl] N-methylcarbamate?
The InChIKey is LYMGMDIOCWUKRQ-PVUFLEGQSA-N. The full InChI is InChI=1S/C39H69NO4Si/c1-13-45(14-2,15-3)44-33-32-30(25(6)22-27(42-32)31(24(4)5)43-34(41)40-12)36(10)20-21-39-23-38(39)19-18-26(7)35(8,9)28(38)16-17-29(39)37(33,36)11/h24-33H,13-23H2,1-12H3,(H,40,41)/t25-,26+,27-,28+,29+,30+,31-,32+,33+,36-,37-,38-,39+/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-methylpropyl] N-methylcarbamate?
[(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-methylpropyl] N-methylcarbamate has a molecular weight of 644.07 g/mol, XLogP of 9.85, 8 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-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 58469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).