3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one

C41H68N2O8 — CID 71287630

IUPAC3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCOC6=O)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C41H68N2O8/c1-9-47-34(37(5,6)46)26-22-25(2)31-32(50-26)33(44)39(8)28-11-10-27-36(3,4)29(12-13-40(27)24-41(28,40)15-14-38(31,39)7)51-30-23-42(18-20-48-30)16-17-43-19-21-49-35(43)45/h25-34,44,46H,9-24H2,1-8H3/t25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,38-,39-,40?,41+/m1/s1
InChIKeyGPLMWDWYBQMVHP-VRXGQPPZSA-N
MW717.00 g/mol
LogP5.47
Rot. Bonds9

About 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 71287630) has the molecular formula C41H68N2O8 and a molecular weight of 717.00 g/mol. Its IUPAC name is 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID71287630
Molecular FormulaC41H68N2O8
Molecular Weight717.00 g/mol
Exact Mass716.50
IUPAC Name3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCOC6=O)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C41H68N2O8/c1-9-47-34(37(5,6)46)26-22-25(2)31-32(50-26)33(44)39(8)28-11-10-27-36(3,4)29(12-13-40(27)24-41(28,40)15-14-38(31,39)7)51-30-23-42(18-20-48-30)16-17-43-19-21-49-35(43)45/h25-34,44,46H,9-24H2,1-8H3/t25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,38-,39-,40?,41+/m1/s1
InChIKeyGPLMWDWYBQMVHP-VRXGQPPZSA-N
XLogP5.47
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.00
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one (CID 71287630) is 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one is CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CCN6CCOC6=O)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is GPLMWDWYBQMVHP-VRXGQPPZSA-N. The full InChI is InChI=1S/C41H68N2O8/c1-9-47-34(37(5,6)46)26-22-25(2)31-32(50-26)33(44)39(8)28-11-10-27-36(3,4)29(12-13-40(27)24-41(28,40)15-14-38(31,39)7)51-30-23-42(18-20-48-30)16-17-43-19-21-49-35(43)45/h25-34,44,46H,9-24H2,1-8H3/t25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,38-,39-,40?,41+/m1/s1.
What are the key properties of 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 717.00 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71287630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).