[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate

C44H75NO6Si — CID 58468927

IUPAC[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate
SMILESC=C(C)[C@@H](OC(=O)N(C)C)[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(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C44H75NO6Si/c1-13-52(14-2,15-3)51-38-37-35(29(6)26-30(48-37)36(28(4)5)50-39(46)45(11)12)41(9)23-24-44-27-43(44)22-21-33(49-34-18-16-17-25-47-34)40(7,8)31(43)19-20-32(44)42(38,41)10/h29-38H,4,13-27H2,1-3,5-12H3/t29-,30-,31+,32+,33?,34+,35+,36-,37+,38+,41-,42-,43-,44?/m1/s1
InChIKeyZRAYKCXYICBCBX-OOWHPQCISA-N
MW742.17 g/mol
LogP10.38
Rot. Bonds10

About [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate

[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate (PubChem CID 58468927) has the molecular formula C44H75NO6Si and a molecular weight of 742.17 g/mol. Its IUPAC name is [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate
PubChem CID58468927
Molecular FormulaC44H75NO6Si
Molecular Weight742.17 g/mol
Exact Mass741.54
IUPAC Name[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate
SMILESC=C(C)[C@@H](OC(=O)N(C)C)[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(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C
InChIInChI=1S/C44H75NO6Si/c1-13-52(14-2,15-3)51-38-37-35(29(6)26-30(48-37)36(28(4)5)50-39(46)45(11)12)41(9)23-24-44-27-43(44)22-21-33(49-34-18-16-17-25-47-34)40(7,8)31(43)19-20-32(44)42(38,41)10/h29-38H,4,13-27H2,1-3,5-12H3/t29-,30-,31+,32+,33?,34+,35+,36-,37+,38+,41-,42-,43-,44?/m1/s1
InChIKeyZRAYKCXYICBCBX-OOWHPQCISA-N
XLogP10.38
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.17
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate?
The IUPAC name of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate (CID 58468927) is [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate.
What is the SMILES notation for [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate?
The canonical SMILES for [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate is C=C(C)[C@@H](OC(=O)N(C)C)[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(O[C@H]5CCCCO5)CC[C@@]45CC35CC[C@]21C.
What is the InChIKey of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate?
The InChIKey is ZRAYKCXYICBCBX-OOWHPQCISA-N. The full InChI is InChI=1S/C44H75NO6Si/c1-13-52(14-2,15-3)51-38-37-35(29(6)26-30(48-37)36(28(4)5)50-39(46)45(11)12)41(9)23-24-44-27-43(44)22-21-33(49-34-18-16-17-25-47-34)40(7,8)31(43)19-20-32(44)42(38,41)10/h29-38H,4,13-27H2,1-3,5-12H3/t29-,30-,31+,32+,33?,34+,35+,36-,37+,38+,41-,42-,43-,44?/m1/s1.
What are the key properties of [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate?
[(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate has a molecular weight of 742.17 g/mol, XLogP of 10.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-[(4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-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]prop-2-enyl] N,N-dimethylcarbamate is sourced from PubChem (CID 58468927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).