[(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] carbamate

C38H67NO4Si — CID 58468978

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] carbamate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(N)=O)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/C38H67NO4Si/c1-12-44(13-2,14-3)43-32-31-29(24(6)21-26(41-31)30(23(4)5)42-33(39)40)35(10)19-20-38-22-37(38)18-17-25(7)34(8,9)27(37)15-16-28(38)36(32,35)11/h23-32H,12-22H2,1-11H3,(H2,39,40)/t24-,25+,26-,27+,28+,29+,30-,31+,32+,35-,36-,37-,38+/m1/s1
InChIKeyQEDJYHWWUFNONS-TUQTWKPYSA-N
MW630.04 g/mol
LogP9.59
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] carbamate

[(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] carbamate (PubChem CID 58468978) has the molecular formula C38H67NO4Si and a molecular weight of 630.04 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] carbamate.

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] carbamate
PubChem CID58468978
Molecular FormulaC38H67NO4Si
Molecular Weight630.04 g/mol
Exact Mass629.48
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] carbamate
SMILESCC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(N)=O)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/C38H67NO4Si/c1-12-44(13-2,14-3)43-32-31-29(24(6)21-26(41-31)30(23(4)5)42-33(39)40)35(10)19-20-38-22-37(38)18-17-25(7)34(8,9)27(37)15-16-28(38)36(32,35)11/h23-32H,12-22H2,1-11H3,(H2,39,40)/t24-,25+,26-,27+,28+,29+,30-,31+,32+,35-,36-,37-,38+/m1/s1
InChIKeyQEDJYHWWUFNONS-TUQTWKPYSA-N
XLogP9.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.04
LogP ≤ 59.59
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] carbamate 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] carbamate?
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] carbamate (CID 58468978) 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] carbamate.
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] carbamate?
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] carbamate is CC[Si](CC)(CC)O[C@H]1[C@H]2O[C@@H]([C@H](OC(N)=O)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] carbamate?
The InChIKey is QEDJYHWWUFNONS-TUQTWKPYSA-N. The full InChI is InChI=1S/C38H67NO4Si/c1-12-44(13-2,14-3)43-32-31-29(24(6)21-26(41-31)30(23(4)5)42-33(39)40)35(10)19-20-38-22-37(38)18-17-25(7)34(8,9)27(37)15-16-28(38)36(32,35)11/h23-32H,12-22H2,1-11H3,(H2,39,40)/t24-,25+,26-,27+,28+,29+,30-,31+,32+,35-,36-,37-,38+/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] carbamate?
[(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] carbamate has a molecular weight of 630.04 g/mol, XLogP of 9.59, 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] carbamate is sourced from PubChem (CID 58468978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).