[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate

C32H44O8 — CID 45277024

IUPAC[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)O[C@]2(C)C[C@H]1[C@@]13C[C@]4(CC[C@]5(C)[C@@H]([C@H](C)[C@@H]6CC=C(C)C(=O)O6)CC[C@@]5(C)[C@@H]4CC[C@H]12)OO3
InChIInChI=1S/C32H44O8/c1-17-7-8-22(37-26(17)34)18(2)20-11-12-29(5)23-9-10-24-30(6)15-21(25(27(35)38-30)36-19(3)33)32(24)16-31(23,39-40-32)14-13-28(20,29)4/h7,18,20-25H,8-16H2,1-6H3/t18-,20+,21+,22-,23-,24-,25+,28+,29-,30+,31-,32-/m0/s1
InChIKeyXTPFQHDUVAMEEE-OYUPTOQKSA-N
MW556.70 g/mol
LogP5.22
Rot. Bonds3

About [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate

[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate (PubChem CID 45277024) has the molecular formula C32H44O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate
PubChem CID45277024
Molecular FormulaC32H44O8
Molecular Weight556.70 g/mol
Exact Mass556.30
IUPAC Name[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)O[C@]2(C)C[C@H]1[C@@]13C[C@]4(CC[C@]5(C)[C@@H]([C@H](C)[C@@H]6CC=C(C)C(=O)O6)CC[C@@]5(C)[C@@H]4CC[C@H]12)OO3
InChIInChI=1S/C32H44O8/c1-17-7-8-22(37-26(17)34)18(2)20-11-12-29(5)23-9-10-24-30(6)15-21(25(27(35)38-30)36-19(3)33)32(24)16-31(23,39-40-32)14-13-28(20,29)4/h7,18,20-25H,8-16H2,1-6H3/t18-,20+,21+,22-,23-,24-,25+,28+,29-,30+,31-,32-/m0/s1
InChIKeyXTPFQHDUVAMEEE-OYUPTOQKSA-N
XLogP5.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate with MolForge

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Related Compounds

3-[(1S,4R,5R,8S,9S,12S,13S)-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
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3-[(1S,4R,5R,8S,9S,12S,13R)-12-ethenyl-4,8-dimethyl-5-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 54585242
[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
CID 11455751
(1S,3R,6S,8R,11S,12S,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 6325038
8-(2-hydroxypropan-2-yl)-3a,10b-dimethyl-3-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]spiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,5'-oxolane]-2'-one
CID 75109000
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162932878
[3a,6,6,12a-tetramethyl-1-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-8-oxo-1,2,3,4,5,5a,9,10,11,12-decahydroindeno[5,4-g][2]benzoxepin-10a-yl]methyl acetate
CID 162881712
3-[10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 163177515
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14807607
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
CID 11577263
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-acetyloxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 10650169
(9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
CID 44560613

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate?
The IUPAC name of [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate (CID 45277024) is [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate.
What is the SMILES notation for [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate?
The canonical SMILES for [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate is CC(=O)O[C@H]1C(=O)O[C@]2(C)C[C@H]1[C@@]13C[C@]4(CC[C@]5(C)[C@@H]([C@H](C)[C@@H]6CC=C(C)C(=O)O6)CC[C@@]5(C)[C@@H]4CC[C@H]12)OO3.
What is the InChIKey of [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate?
The InChIKey is XTPFQHDUVAMEEE-OYUPTOQKSA-N. The full InChI is InChI=1S/C32H44O8/c1-17-7-8-22(37-26(17)34)18(2)20-11-12-29(5)23-9-10-24-30(6)15-21(25(27(35)38-30)36-19(3)33)32(24)16-31(23,39-40-32)14-13-28(20,29)4/h7,18,20-25H,8-16H2,1-6H3/t18-,20+,21+,22-,23-,24-,25+,28+,29-,30+,31-,32-/m0/s1.
What are the key properties of [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate?
[(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate has a molecular weight of 556.70 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,8R,9R,12S,13S,16S,17R,20R)-8,12,17-trimethyl-9-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-19-oxo-3,4,18-trioxahexacyclo[15.3.1.12,5.02,16.05,13.08,12]docosan-20-yl] acetate is sourced from PubChem (CID 45277024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).