[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate

C43H75NO6Si — CID 71287492

IUPAC[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] 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@@]34CC35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C43H75NO6Si/c1-12-51(13-2,14-3)50-37-36-34(28(6)25-29(47-36)35(27(4)5)49-38(45)44-11)40(9)22-23-43-26-42(43)21-20-32(48-33-17-15-16-24-46-33)39(7,8)30(42)18-19-31(43)41(37,40)10/h27-37H,12-26H2,1-11H3,(H,44,45)/t28-,29-,30+,31+,32?,33+,34+,35-,36+,37+,40-,41-,42?,43+/m1/s1
InChIKeyUICIHRJICXPUIL-CEVOLHTRSA-N
MW730.16 g/mol
LogP10.12
Rot. Bonds10

About [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate

[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate (PubChem CID 71287492) has the molecular formula C43H75NO6Si and a molecular weight of 730.16 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate
PubChem CID71287492
Molecular FormulaC43H75NO6Si
Molecular Weight730.16 g/mol
Exact Mass729.54
IUPAC Name[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] 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@@]34CC35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C
InChIInChI=1S/C43H75NO6Si/c1-12-51(13-2,14-3)50-37-36-34(28(6)25-29(47-36)35(27(4)5)49-38(45)44-11)40(9)22-23-43-26-42(43)21-20-32(48-33-17-15-16-24-46-33)39(7,8)30(42)18-19-31(43)41(37,40)10/h27-37H,12-26H2,1-11H3,(H,44,45)/t28-,29-,30+,31+,32?,33+,34+,35-,36+,37+,40-,41-,42?,43+/m1/s1
InChIKeyUICIHRJICXPUIL-CEVOLHTRSA-N
XLogP10.12
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.16
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate?
The IUPAC name of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate (CID 71287492) is [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate.
What is the SMILES notation for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate?
The canonical SMILES for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] 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@@]34CC35CCC(O[C@H]3CCCCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]12C.
What is the InChIKey of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate?
The InChIKey is UICIHRJICXPUIL-CEVOLHTRSA-N. The full InChI is InChI=1S/C43H75NO6Si/c1-12-51(13-2,14-3)50-37-36-34(28(6)25-29(47-36)35(27(4)5)49-38(45)44-11)40(9)22-23-43-26-42(43)21-20-32(48-33-17-15-16-24-46-33)39(7,8)30(42)18-19-31(43)41(37,40)10/h27-37H,12-26H2,1-11H3,(H,44,45)/t28-,29-,30+,31+,32?,33+,34+,35-,36+,37+,40-,41-,42?,43+/m1/s1.
What are the key properties of [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate?
[(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate has a molecular weight of 730.16 g/mol, XLogP of 10.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-4,6,12,17,17-pentamethyl-18-[(2S)-oxan-2-yl]oxy-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] N-methylcarbamate is sourced from PubChem (CID 71287492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).