[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol

C32H54O6 — CID 144550713

IUPAC[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol
SMILESCC(=O)O[C@@H](C1CCC2C3(C)CC[C@@]45CC46CC[C@H](C)C(C)(C)C6CCC5C3C[C@]2(O)O1)C(C)(C)O.CO
InChIInChI=1S/C31H50O5.CH4O/c1-18-12-13-30-17-29(30)15-14-28(7)21(20(29)8-10-23(30)26(18,3)4)16-31(34)24(28)11-9-22(36-31)25(27(5,6)33)35-19(2)32;1-2/h18,20-25,33-34H,8-17H2,1-7H3;2H,1H3/t18-,20?,21?,22?,23?,24?,25-,28?,29-,30?,31-;/m0./s1
InChIKeyVSHDVGDMIZMPEB-XZMRXZCFSA-N
MW534.78 g/mol
LogP5.46
Rot. Bonds3

About [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol

[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol (PubChem CID 144550713) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol
PubChem CID144550713
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol
SMILESCC(=O)O[C@@H](C1CCC2C3(C)CC[C@@]45CC46CC[C@H](C)C(C)(C)C6CCC5C3C[C@]2(O)O1)C(C)(C)O.CO
InChIInChI=1S/C31H50O5.CH4O/c1-18-12-13-30-17-29(30)15-14-28(7)21(20(29)8-10-23(30)26(18,3)4)16-31(34)24(28)11-9-22(36-31)25(27(5,6)33)35-19(2)32;1-2/h18,20-25,33-34H,8-17H2,1-7H3;2H,1H3/t18-,20?,21?,22?,23?,24?,25-,28?,29-,30?,31-;/m0./s1
InChIKeyVSHDVGDMIZMPEB-XZMRXZCFSA-N
XLogP5.46
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol with MolForge

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Related Compounds

[(1S)-2-hydroxy-2-methyl-1-[(1S,4S,5R,16R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550618
[(1S)-1-[(1S,4S,5R,18S)-18-[(4R)-4,5-dihydroxyoxan-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550611
[(1S)-2-hydroxy-2-methyl-1-[(18S)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550599
[(1S)-2-hydroxy-2-methyl-1-[(4R,18S,21R)-4,17,17-trimethyl-18-(oxan-2-yloxy)-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate;molecular hydrogen
CID 144550594
[(1S)-2-hydroxy-1-[(1S)-11-hydroxy-4,17,17-trimethyl-18-[3-oxo-1-(2-oxoethoxy)propoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate
CID 144551382
[(1S)-2-hydroxy-2-methyl-1-[(1S,18S)-4,6,17,17-tetramethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 144550629
[(1S)-1-[(1S,4R,5R,6R,8R,11R,12S,18S,21R)-10,18-dihydroxy-4,6,12,17,17-pentamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 10349862
[(1S,4R,5R,6R,11R,12S,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] azetidine-3-carboxylate
CID 123694765
[1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123571756
[(1S)-2-hydroxy-1-[(4S,6R,8R,11R,12S,13R,16R,18S,21R)-11-hydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-methylpropyl] acetate
CID 59361365
[(8R)-7,7,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 6427334
4-[[(1S,4R,6R,8R,11R,12S,13R,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]-4-oxobutanoic acid
CID 58469783

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol?
The IUPAC name of [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol (CID 144550713) is [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol?
The canonical SMILES for [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol is CC(=O)O[C@@H](C1CCC2C3(C)CC[C@@]45CC46CC[C@H](C)C(C)(C)C6CCC5C3C[C@]2(O)O1)C(C)(C)O.CO.
What is the InChIKey of [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol?
The InChIKey is VSHDVGDMIZMPEB-XZMRXZCFSA-N. The full InChI is InChI=1S/C31H50O5.CH4O/c1-18-12-13-30-17-29(30)15-14-28(7)21(20(29)8-10-23(30)26(18,3)4)16-31(34)24(28)11-9-22(36-31)25(27(5,6)33)35-19(2)32;1-2/h18,20-25,33-34H,8-17H2,1-7H3;2H,1H3/t18-,20?,21?,22?,23?,24?,25-,28?,29-,30?,31-;/m0./s1.
What are the key properties of [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol?
[(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol has a molecular weight of 534.78 g/mol, XLogP of 5.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(1S,10S,18S)-10-hydroxy-4,17,17,18-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] acetate;methanol is sourced from PubChem (CID 144550713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).