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

C44H74N2O6 — CID 71288636

IUPAC(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C44H74N2O6/c1-9-49-38(40(5,6)48)30-21-27(2)35-36(51-30)37(47)42(8)32-14-13-31-39(3,4)33(15-16-43(31)26-44(32,43)18-17-41(35,42)7)52-34-25-45(19-20-50-34)22-28-23-46(24-28)29-11-10-12-29/h27-38,47-48H,9-26H2,1-8H3/t27-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44+/m1/s1
InChIKeyVLPSRHJLJIZUBN-HRANHPEDSA-N
MW727.08 g/mol
LogP6.50
Rot. Bonds9

About (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 71288636) has the molecular formula C44H74N2O6 and a molecular weight of 727.08 g/mol. Its IUPAC name is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
PubChem CID71288636
Molecular FormulaC44H74N2O6
Molecular Weight727.08 g/mol
Exact Mass726.55
IUPAC Name(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIInChI=1S/C44H74N2O6/c1-9-49-38(40(5,6)48)30-21-27(2)35-36(51-30)37(47)42(8)32-14-13-31-39(3,4)33(15-16-43(31)26-44(32,43)18-17-41(35,42)7)52-34-25-45(19-20-50-34)22-28-23-46(24-28)29-11-10-12-29/h27-38,47-48H,9-26H2,1-8H3/t27-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44+/m1/s1
InChIKeyVLPSRHJLJIZUBN-HRANHPEDSA-N
XLogP6.50
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.08
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 71288636) is (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.
What is the InChIKey of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?
The InChIKey is VLPSRHJLJIZUBN-HRANHPEDSA-N. The full InChI is InChI=1S/C44H74N2O6/c1-9-49-38(40(5,6)48)30-21-27(2)35-36(51-30)37(47)42(8)32-14-13-31-39(3,4)33(15-16-43(31)26-44(32,43)18-17-41(35,42)7)52-34-25-45(19-20-50-34)22-28-23-46(24-28)29-11-10-12-29/h27-38,47-48H,9-26H2,1-8H3/t27-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44+/m1/s1.
What are the key properties of (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-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,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 727.08 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-cyclobutylazetidin-3-yl)methyl]morpholin-2-yl]oxy-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 71288636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).