ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen

C41H74N2O6 — CID 144550974

About ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen

ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen (PubChem CID 144550974) has the molecular formula C41H74N2O6 and a molecular weight of 691.05 g/mol. Its IUPAC name is ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen
• PubChem CID: 144550974
• Molecular Formula: C41H74N2O6
• Molecular Weight: 691.05 g/mol
• Exact Mass: 690.55
• IUPAC Name: ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen
• SMILES: CC.CCO[C@@H](C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)N6CCN(CC(C)(C)O)CC6)CCC56C[C@@]46CCC23C)O1)C(C)(C)O.[H][H]
• InChI: InChI=1S/C39H66N2O6.C2H6.H2/c1-9-45-32(36(6,7)44)28-12-10-26-29(46-28)22-27-25-11-13-30-35(4,5)31(14-15-39(30)23-38(25,39)17-16-37(26,27)8)47-33(42)41-20-18-40(19-21-41)24-34(2,3)43;1-2;/h25-32,43-44H,9-24H2,1-8H3;1-2H3;1H/t25?,26?,27?,28?,29?,30?,31-,32-,37?,38-,39?;;/m0../s1
• InChIKey: MELRGFNTMCUOQP-KIZPMEDRSA-N
• XLogP: 7.53
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.05
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen?

The IUPAC name of ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen (CID 144550974) is ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen?

The canonical SMILES for ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen is CC.CCO[C@@H](C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)N6CCN(CC(C)(C)O)CC6)CCC56C[C@@]46CCC23C)O1)C(C)(C)O.[H][H].

What is the InChIKey of ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen?

The InChIKey is MELRGFNTMCUOQP-KIZPMEDRSA-N. The full InChI is InChI=1S/C39H66N2O6.C2H6.H2/c1-9-45-32(36(6,7)44)28-12-10-26-29(46-28)22-27-25-11-13-30-35(4,5)31(14-15-39(30)23-38(25,39)17-16-37(26,27)8)47-33(42)41-20-18-40(19-21-41)24-34(2,3)43;1-2;/h25-32,43-44H,9-24H2,1-8H3;1-2H3;1H/t25?,26?,27?,28?,29?,30?,31-,32-,37?,38-,39?;;/m0../s1.

What are the key properties of ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen?

ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen has a molecular weight of 691.05 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 144550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).