[(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

C27H40O6 — CID 10049914

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@H]2O[C@H]3OC(=O)C[C@@]31O2
InChIInChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22-,23+,25-,26-,27-/m0/s1
InChIKeyCWBFEEAOFCIILT-CZKUDNRZSA-N
MW460.61 g/mol
LogP4.98
Rot. Bonds1

About [(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

[(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 (PubChem CID 10049914) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10049914
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@H]2O[C@H]3OC(=O)C[C@@]31O2
InChIInChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22-,23+,25-,26-,27-/m0/s1
InChIKeyCWBFEEAOFCIILT-CZKUDNRZSA-N
XLogP4.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[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,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
CID 10553502
[(1S,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195
[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
CID 10838647
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
[(5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-acetyloxy-5b,8,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 102187197
[(3R,5aS,5bR,7aS,11aS,11bR,13S,13aS)-3-hydroxy-5b,8,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162926401
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(5bR,11aS,13R,13aS)-5b,8,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162939121

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]4(C)CCCC(C)(C)C4CC[C@]32C)[C@H]2O[C@H]3OC(=O)C[C@@]31O2.
What is the InChIKey of [(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?
The InChIKey is CWBFEEAOFCIILT-CZKUDNRZSA-N. The full InChI is InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22-,23+,25-,26-,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.61 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10049914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).