1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone

C42H70N2O7 — CID 78050135

IUPAC1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC6CN(C(C)=O)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H70N2O7/c1-10-48-36(38(6,7)47)28-19-25(2)33-34(50-28)35(46)40(9)30-12-11-29-37(4,5)31(13-14-41(29)24-42(30,41)16-15-39(33,40)8)51-32-23-43(17-18-49-32)20-27-21-44(22-27)26(3)45/h25,27-36,46-47H,10-24H2,1-9H3
InChIKeyVZYYTFBWOCDUOZ-UHFFFAOYSA-N
MW715.03 g/mol
LogP5.50
Rot. Bonds8

About 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone

1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone (PubChem CID 78050135) has the molecular formula C42H70N2O7 and a molecular weight of 715.03 g/mol. Its IUPAC name is 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone
PubChem CID78050135
Molecular FormulaC42H70N2O7
Molecular Weight715.03 g/mol
Exact Mass714.52
IUPAC Name1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC6CN(C(C)=O)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C42H70N2O7/c1-10-48-36(38(6,7)47)28-19-25(2)33-34(50-28)35(46)40(9)30-12-11-29-37(4,5)31(13-14-41(29)24-42(30,41)16-15-39(33,40)8)51-32-23-43(17-18-49-32)20-27-21-44(22-27)26(3)45/h25,27-36,46-47H,10-24H2,1-9H3
InChIKeyVZYYTFBWOCDUOZ-UHFFFAOYSA-N
XLogP5.50
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone (CID 78050135) is 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone is CCOC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC6CN(C(C)=O)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone?
The InChIKey is VZYYTFBWOCDUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N2O7/c1-10-48-36(38(6,7)47)28-19-25(2)33-34(50-28)35(46)40(9)30-12-11-29-37(4,5)31(13-14-41(29)24-42(30,41)16-15-39(33,40)8)51-32-23-43(17-18-49-32)20-27-21-44(22-27)26(3)45/h25,27-36,46-47H,10-24H2,1-9H3.
What are the key properties of 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone?
1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone has a molecular weight of 715.03 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[8-(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]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 78050135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).