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

C41H70N2O8S — CID 89436038

IUPAC(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
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(CC6CN(S(C)(=O)=O)C6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C41H70N2O8S/c1-10-48-35(37(5,6)45)27-19-25(2)32-33(50-27)34(44)39(8)29-12-11-28-36(3,4)30(13-14-40(28)24-41(29,40)16-15-38(32,39)7)51-31-23-42(17-18-49-31)20-26-21-43(22-26)52(9,46)47/h25-35,44-45H,10-24H2,1-9H3/t25-,27-,28+,29+,30+,31+,32+,33+,34+,35+,38-,39-,40?,41+/m1/s1
InChIKeyINBKYEKNIUMZST-OVTUUYKUSA-N
MW751.08 g/mol
LogP4.91
Rot. Bonds9

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

(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 89436038) has the molecular formula C41H70N2O8S and a molecular weight of 751.08 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

Compound Name(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
PubChem CID89436038
Molecular FormulaC41H70N2O8S
Molecular Weight751.08 g/mol
Exact Mass750.49
IUPAC Name(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
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(CC6CN(S(C)(=O)=O)C6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C41H70N2O8S/c1-10-48-35(37(5,6)45)27-19-25(2)32-33(50-27)34(44)39(8)29-12-11-28-36(3,4)30(13-14-40(28)24-41(29,40)16-15-38(32,39)7)51-31-23-42(17-18-49-31)20-26-21-43(22-26)52(9,46)47/h25-35,44-45H,10-24H2,1-9H3/t25-,27-,28+,29+,30+,31+,32+,33+,34+,35+,38-,39-,40?,41+/m1/s1
InChIKeyINBKYEKNIUMZST-OVTUUYKUSA-N
XLogP4.91
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.08
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The IUPAC name of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 89436038) is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.
What is the SMILES notation for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The canonical SMILES for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol 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(CC6CN(S(C)(=O)=O)C6)CCO5)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The InChIKey is INBKYEKNIUMZST-OVTUUYKUSA-N. The full InChI is InChI=1S/C41H70N2O8S/c1-10-48-35(37(5,6)45)27-19-25(2)32-33(50-27)34(44)39(8)29-12-11-28-36(3,4)30(13-14-40(28)24-41(29,40)16-15-38(32,39)7)51-31-23-42(17-18-49-31)20-26-21-43(22-26)52(9,46)47/h25-35,44-45H,10-24H2,1-9H3/t25-,27-,28+,29+,30+,31+,32+,33+,34+,35+,38-,39-,40?,41+/m1/s1.
What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 751.08 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[(2S)-4-[(1-methylsulfonylazetidin-3-yl)methyl]morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 89436038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).