[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate

C39H61NO7 — CID 123201493

IUPAC[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C13CC14CCC1C(C)(C)C(OC5CN(C6CC6)CCO5)CCC15CC54CCC23C)C(C)(C)O
InChIInChI=1S/C39H61NO7/c1-22-18-25(32(34(5,6)43)45-23(2)41)46-30-29(22)35(7)14-15-37-20-36(37)12-11-27(47-28-19-40(16-17-44-28)24-8-9-24)33(3,4)26(36)10-13-38(37)21-39(35,38)31(30)42/h22,24-32,42-43H,8-21H2,1-7H3
InChIKeySYAOZLKJZSCGAP-UHFFFAOYSA-N
MW655.92 g/mol
LogP5.46
Rot. Bonds6

About [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123201493) has the molecular formula C39H61NO7 and a molecular weight of 655.92 g/mol. Its IUPAC name is [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID123201493
Molecular FormulaC39H61NO7
Molecular Weight655.92 g/mol
Exact Mass655.44
IUPAC Name[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(O)C13CC14CCC1C(C)(C)C(OC5CN(C6CC6)CCO5)CCC15CC54CCC23C)C(C)(C)O
InChIInChI=1S/C39H61NO7/c1-22-18-25(32(34(5,6)43)45-23(2)41)46-30-29(22)35(7)14-15-37-20-36(37)12-11-27(47-28-19-40(16-17-44-28)24-8-9-24)33(3,4)26(36)10-13-38(37)21-39(35,38)31(30)42/h22,24-32,42-43H,8-21H2,1-7H3
InChIKeySYAOZLKJZSCGAP-UHFFFAOYSA-N
XLogP5.46
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

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Related Compounds

[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-(4-cyclopropylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469533
[(1S)-1-[(4R,6R,11R,12S,13R,16R,21R)-18-[4-(azetidin-3-yl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123606600
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11S,12S,13R,16R,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(oxetan-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71287474
tert-butyl 3-[2-[[(4R,6R,11R,12S,13R,16R,21R)-8-[(1S)-1-acetyloxy-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]azetidine-1-carboxylate
CID 123295961
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-tert-butylmorpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 71289731
2-[(2S)-2-[[(4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-acetyloxy-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]-2-methylpropanoic acid
CID 89436118
[(1S)-1-[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-12-amino-11-hydroxy-4,6,17,17-tetramethyl-18-[(2S)-4-methylmorpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551098
[(1S)-1-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-(2,2-dimethylpropyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58469148
[(1S)-2-hydroxy-1-[(4R,6R,11R,12S,13R,16R,18S,21R)-11-hydroxy-18-[4-(2-methoxy-2-methylpropyl)morpholin-2-yl]oxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71289464
[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 58468751
2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid
CID 144551384
(2S)-2-[(2S)-2-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-acetyloxy-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]propanoic acid
CID 123957720

Frequently Asked Questions

What is the IUPAC name of [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123201493) is [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(O)C13CC14CCC1C(C)(C)C(OC5CN(C6CC6)CCO5)CCC15CC54CCC23C)C(C)(C)O.
What is the InChIKey of [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is SYAOZLKJZSCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO7/c1-22-18-25(32(34(5,6)43)45-23(2)41)46-30-29(22)35(7)14-15-37-20-36(37)12-11-27(47-28-19-40(16-17-44-28)24-8-9-24)33(3,4)26(36)10-13-38(37)21-39(35,38)31(30)42/h22,24-32,42-43H,8-21H2,1-7H3.
What are the key properties of [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate?
[1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 655.92 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[19-(4-cyclopropylmorpholin-2-yl)oxy-4-hydroxy-9,11,20,20-tetramethyl-6-oxaheptacyclo[12.9.0.01,3.03,11.05,10.014,16.016,21]tricosan-7-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123201493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).