[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate

C40H67NO7 — CID 123495935

IUPAC[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate
SMILESCCN1CCOC(OC2CCC34C(CCC5C6(C)C(O)C7OC(CC(OC(C)=O)C(C)(C)O)CC(C)C7C6(C)CCC53C4C)C2(C)C)C1
InChIInChI=1S/C40H67NO7/c1-11-41-18-19-45-31(22-41)48-29-14-15-39-24(3)40(39)17-16-37(9)32-23(2)20-26(21-30(36(7,8)44)46-25(4)42)47-33(32)34(43)38(37,10)28(40)13-12-27(39)35(29,5)6/h23-24,26-34,43-44H,11-22H2,1-10H3
InChIKeyKWYLFYIQYMZWGF-UHFFFAOYSA-N
MW673.98 g/mol
LogP6.20
Rot. Bonds7

About [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate

[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate (PubChem CID 123495935) has the molecular formula C40H67NO7 and a molecular weight of 673.98 g/mol. Its IUPAC name is [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate
PubChem CID123495935
Molecular FormulaC40H67NO7
Molecular Weight673.98 g/mol
Exact Mass673.49
IUPAC Name[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate
SMILESCCN1CCOC(OC2CCC34C(CCC5C6(C)C(O)C7OC(CC(OC(C)=O)C(C)(C)O)CC(C)C7C6(C)CCC53C4C)C2(C)C)C1
InChIInChI=1S/C40H67NO7/c1-11-41-18-19-45-31(22-41)48-29-14-15-39-24(3)40(39)17-16-37(9)32-23(2)20-26(21-30(36(7,8)44)46-25(4)42)47-33(32)34(43)38(37,10)28(40)13-12-27(39)35(29,5)6/h23-24,26-34,43-44H,11-22H2,1-10H3
InChIKeyKWYLFYIQYMZWGF-UHFFFAOYSA-N
XLogP6.20
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.98
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate with MolForge

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Related Compounds

[(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
[1-[18-[4-(2-fluoroethyl)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 76796210
[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-18-[(2S)-4-(azetidin-3-ylmethyl)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 71290874
[(1S)-1-[(4R,5R,6R,11R,12S,16R,18S)-18-[(2S)-4-(azetidin-3-ylmethyl)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 71509502
[(1S)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[(1-tert-butylazetidin-3-yl)methyl]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 71289739
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)-2-hydroxy-1-[(4R,5R,6R,11R,12S,16R,18S)-11-hydroxy-18-[(2S)-4-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]methyl]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 71509938
[(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
[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate
CID 58469195
[(1S)-2-hydroxy-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S)-4-(1,3-oxazol-4-ylmethyl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 71287273

Frequently Asked Questions

What is the IUPAC name of [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate?
The IUPAC name of [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate (CID 123495935) is [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate.
What is the SMILES notation for [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate?
The canonical SMILES for [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate is CCN1CCOC(OC2CCC34C(CCC5C6(C)C(O)C7OC(CC(OC(C)=O)C(C)(C)O)CC(C)C7C6(C)CCC53C4C)C2(C)C)C1.
What is the InChIKey of [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate?
The InChIKey is KWYLFYIQYMZWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67NO7/c1-11-41-18-19-45-31(22-41)48-29-14-15-39-24(3)40(39)17-16-37(9)32-23(2)20-26(21-30(36(7,8)44)46-25(4)42)47-33(32)34(43)38(37,10)28(40)13-12-27(39)35(29,5)6/h23-24,26-34,43-44H,11-22H2,1-10H3.
What are the key properties of [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate?
[1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate has a molecular weight of 673.98 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[18-(4-ethylmorpholin-2-yl)oxy-11-hydroxy-4,6,12,17,17,22-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-3-hydroxy-3-methylbutan-2-yl] acetate is sourced from PubChem (CID 123495935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).