[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate

C28H47NO4 — CID 169312121

About [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate

[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate (PubChem CID 169312121) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate
• PubChem CID: 169312121
• Molecular Formula: C28H47NO4
• Molecular Weight: 461.69 g/mol
• Exact Mass: 461.35
• IUPAC Name: [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate
• SMILES: COCCN(C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OC)[C@]45CC4CC[C@]5(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H47NO4/c1-18(17-33-25(30)29(4)13-14-31-5)21-7-8-22-20-15-24(32-6)28-16-19(28)9-12-27(28,3)23(20)10-11-26(21,22)2/h18-24H,7-17H2,1-6H3/t18-,19?,20+,21-,22+,23+,24?,26-,27-,28+/m1/s1
• InChIKey: FVFRDBYELPZWTO-LNEQTQBPSA-N
• XLogP: 5.62
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate?

The IUPAC name of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate (CID 169312121) is [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate.

What is the SMILES notation for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate?

The canonical SMILES for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate is COCCN(C)C(=O)OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OC)[C@]45CC4CC[C@]5(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate?

The InChIKey is FVFRDBYELPZWTO-LNEQTQBPSA-N. The full InChI is InChI=1S/C28H47NO4/c1-18(17-33-25(30)29(4)13-14-31-5)21-7-8-22-20-15-24(32-6)28-16-19(28)9-12-27(28,3)23(20)10-11-26(21,22)2/h18-24H,7-17H2,1-6H3/t18-,19?,20+,21-,22+,23+,24?,26-,27-,28+/m1/s1.

What are the key properties of [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate?

[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate has a molecular weight of 461.69 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] N-(2-methoxyethyl)-N-methylcarbamate is sourced from PubChem (CID 169312121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).