[(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]prop-2-enyl] N-methylcarbamate

C43H73NO6Si — CID 89424124

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]prop-2-enyl] 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]prop-2-enyl] N-methylcarbamate (PubChem CID 89424124) has the molecular formula C43H73NO6Si and a molecular weight of 728.14 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]prop-2-enyl] 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]prop-2-enyl] N-methylcarbamate
• PubChem CID: 89424124
• Molecular Formula: C43H73NO6Si
• Molecular Weight: 728.14 g/mol
• Exact Mass: 727.52
• 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]prop-2-enyl] N-methylcarbamate
• SMILES: C=C(C)[C@@H](OC(=O)NC)[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)CCC45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C43H73NO6Si/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/h28-37H,4,12-26H2,1-3,5-11H3,(H,44,45)/t28-,29-,30+,31+,32?,33+,34+,35-,36+,37+,40-,41-,42?,43+/m1/s1
• InChIKey: AIEVOBQNDBQSTA-CEVOLHTRSA-N
• XLogP: 10.04
• TPSA: 75.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.14
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

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]prop-2-enyl] 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]prop-2-enyl] N-methylcarbamate (CID 89424124) 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]prop-2-enyl] 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]prop-2-enyl] 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]prop-2-enyl] N-methylcarbamate is C=C(C)[C@@H](OC(=O)NC)[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)CCC45C[C@@]35CC[C@]21C.

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]prop-2-enyl] N-methylcarbamate?

The InChIKey is AIEVOBQNDBQSTA-CEVOLHTRSA-N. The full InChI is InChI=1S/C43H73NO6Si/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/h28-37H,4,12-26H2,1-3,5-11H3,(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]prop-2-enyl] 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]prop-2-enyl] N-methylcarbamate has a molecular weight of 728.14 g/mol, XLogP of 10.04, 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]prop-2-enyl] N-methylcarbamate is sourced from PubChem (CID 89424124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).