[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate

C29H42O8 — CID 10577828

IUPAC[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]45CC(=O)O[C@@H]4O[C@H](O5)[C@H]3CC[C@@H]12
InChIInChI=1S/C29H42O8/c1-16(30)33-15-26(3)10-6-11-28(5)20(26)9-12-27(4)19-13-22(34-17(2)31)29-14-23(32)35-25(29)36-24(37-29)18(19)7-8-21(27)28/h18-22,24-25H,6-15H2,1-5H3/t18-,19+,20?,21-,22+,24+,25+,26+,27-,28-,29-/m0/s1
InChIKeyGFJWSRNZIRIYFD-FAWFRKSVSA-N
MW518.65 g/mol
LogP4.52
Rot. Bonds3

About [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate

[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate (PubChem CID 10577828) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
PubChem CID10577828
Molecular FormulaC29H42O8
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]45CC(=O)O[C@@H]4O[C@H](O5)[C@H]3CC[C@@H]12
InChIInChI=1S/C29H42O8/c1-16(30)33-15-26(3)10-6-11-28(5)20(26)9-12-27(4)19-13-22(34-17(2)31)29-14-23(32)35-25(29)36-24(37-29)18(19)7-8-21(27)28/h18-22,24-25H,6-15H2,1-5H3/t18-,19+,20?,21-,22+,24+,25+,26+,27-,28-,29-/m0/s1
InChIKeyGFJWSRNZIRIYFD-FAWFRKSVSA-N
XLogP4.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2R,4R,5S,13S,17S,18R,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 10049914
[9-(hydroxymethyl)-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 163107474
(1S,2R,4R,5S,9S,13R,17S,18S,20R)-2-acetyloxy-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosane-9-carboxylic acid
CID 163113036
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
CID 10948050
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721
2-[8-(acetyloxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]ethyl acetate
CID 78200737
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(1R,4aR,4bR,7E,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 132987717

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The IUPAC name of [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate (CID 10577828) is [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate is CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]45CC(=O)O[C@@H]4O[C@H](O5)[C@H]3CC[C@@H]12.
What is the InChIKey of [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
The InChIKey is GFJWSRNZIRIYFD-FAWFRKSVSA-N. The full InChI is InChI=1S/C29H42O8/c1-16(30)33-15-26(3)10-6-11-28(5)20(26)9-12-27(4)19-13-22(34-17(2)31)29-14-23(32)35-25(29)36-24(37-29)18(19)7-8-21(27)28/h18-22,24-25H,6-15H2,1-5H3/t18-,19+,20?,21-,22+,24+,25+,26+,27-,28-,29-/m0/s1.
What are the key properties of [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate?
[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate has a molecular weight of 518.65 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate is sourced from PubChem (CID 10577828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).