(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane

C48H85NO5 — CID 144551329

IUPAC(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
SMILESC=C.CC.CCC.CO.C[C@@H]1C23CC[C@H](OC4CN(Cc5ccccc5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCCCC(C)(C)O)[C@@]4(C)CC[C@]123
InChIInChI=1S/C40H63NO4.C3H8.C2H6.C2H4.CH4O/c1-27-39-21-20-38(6)30(14-10-11-18-36(2,3)43)32(42)24-31(38)29(39)15-16-33-37(4,5)34(17-19-40(27,33)39)45-35-26-41(22-23-44-35)25-28-12-8-7-9-13-28;1-3-2;3*1-2/h7-9,12-13,27,29-35,42-43H,10-11,14-26H2,1-6H3;3H2,1-2H3;1-2H3;1-2H2;2H,1H3/t27-,29-,30-,31?,32+,33?,34-,35?,38+,39-,40?;;;;/m0..../s1
InChIKeyBJSFMGAKYSLLDI-BVXWXBSHSA-N
MW756.21 g/mol
LogP10.68
Rot. Bonds9

About (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane

(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane (PubChem CID 144551329) has the molecular formula C48H85NO5 and a molecular weight of 756.21 g/mol. Its IUPAC name is (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane.

Molecular Properties

Compound Name(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
PubChem CID144551329
Molecular FormulaC48H85NO5
Molecular Weight756.21 g/mol
Exact Mass755.64
IUPAC Name(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane
SMILESC=C.CC.CCC.CO.C[C@@H]1C23CC[C@H](OC4CN(Cc5ccccc5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCCCC(C)(C)O)[C@@]4(C)CC[C@]123
InChIInChI=1S/C40H63NO4.C3H8.C2H6.C2H4.CH4O/c1-27-39-21-20-38(6)30(14-10-11-18-36(2,3)43)32(42)24-31(38)29(39)15-16-33-37(4,5)34(17-19-40(27,33)39)45-35-26-41(22-23-44-35)25-28-12-8-7-9-13-28;1-3-2;3*1-2/h7-9,12-13,27,29-35,42-43H,10-11,14-26H2,1-6H3;3H2,1-2H3;1-2H3;1-2H2;2H,1H3/t27-,29-,30-,31?,32+,33?,34-,35?,38+,39-,40?;;;;/m0..../s1
InChIKeyBJSFMGAKYSLLDI-BVXWXBSHSA-N
XLogP10.68
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.21
LogP ≤ 510.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane with MolForge

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Related Compounds

6-(14-hydroxy-6-methoxy-2,7,7,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylhexane-2,3-diol
CID 144759751
1-[18-(4-benzylmorpholin-2-yl)oxy-4,17,17-trimethyl-9-oxahexacyclo[20.1.1.01,13.04,12.05,10.016,22]tetracosan-8-yl]-1-ethoxy-2-methylpropan-2-ol
CID 123587575
[(1S)-1-[(1R,4S,18S,22S)-18-[4-(cyclohexylmethyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550846
[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123432954
[(1R,4S,8R,10R,13S,18S,22S)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17,22-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl N,N-dimethylcarbamate
CID 144551749
2-[2-[[(1S,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]acetic acid
CID 144550697
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
18-[4-(cyclooctatetraenylmethyl)morpholin-2-yl]oxy-8-(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 123560403
4-benzyl-N-ethyl-N-(2-hydroxy-2-methylpropyl)morpholine-2-carboxamide
CID 111596452
3-(4-benzylmorpholin-2-yl)propan-1-ol
CID 23079673
(1S)-1-[(5R,6R,11R,12S,18S)-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-methylpropane-1,2-diol
CID 144551542
(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-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-11-ol
CID 71290486

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane?
The IUPAC name of (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane (CID 144551329) is (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane.
What is the SMILES notation for (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane?
The canonical SMILES for (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane is C=C.CC.CCC.CO.C[C@@H]1C23CC[C@H](OC4CN(Cc5ccccc5)CCO4)C(C)(C)C2CC[C@H]2C4C[C@@H](O)[C@H](CCCCC(C)(C)O)[C@@]4(C)CC[C@]123.
What is the InChIKey of (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane?
The InChIKey is BJSFMGAKYSLLDI-BVXWXBSHSA-N. The full InChI is InChI=1S/C40H63NO4.C3H8.C2H6.C2H4.CH4O/c1-27-39-21-20-38(6)30(14-10-11-18-36(2,3)43)32(42)24-31(38)29(39)15-16-33-37(4,5)34(17-19-40(27,33)39)45-35-26-41(22-23-44-35)25-28-12-8-7-9-13-28;1-3-2;3*1-2/h7-9,12-13,27,29-35,42-43H,10-11,14-26H2,1-6H3;3H2,1-2H3;1-2H3;1-2H2;2H,1H3/t27-,29-,30-,31?,32+,33?,34-,35?,38+,39-,40?;;;;/m0..../s1.
What are the key properties of (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane?
(1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane has a molecular weight of 756.21 g/mol, XLogP of 10.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,11S,14R,15R,16S)-6-(4-benzylmorpholin-2-yl)oxy-15-(5-hydroxy-5-methylhexyl)-2,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol;ethane;ethene;methanol;propane is sourced from PubChem (CID 144551329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).