[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate

C26H40O5 — CID 138486365

IUPAC[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC/C(C)=C/C(=O)CCC[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40O5/c1-4-5-9-24(30)31-26(23(29)17-27)15-13-22-21-11-10-18(2)16-20(28)8-6-7-19(21)12-14-25(22,26)3/h16,19,21-22,27H,4-15,17H2,1-3H3/b18-16+/t19-,21+,22-,25-,26-/m0/s1
InChIKeyPVKQUMXYVSARQO-DJKXRQSNSA-N
MW432.60 g/mol
LogP4.94
Rot. Bonds6

About [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate

[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate (PubChem CID 138486365) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate.

Molecular Properties

Compound Name[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate
PubChem CID138486365
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC/C(C)=C/C(=O)CCC[C@H]3CC[C@@]21C
InChIInChI=1S/C26H40O5/c1-4-5-9-24(30)31-26(23(29)17-27)15-13-22-21-11-10-18(2)16-20(28)8-6-7-19(21)12-14-25(22,26)3/h16,19,21-22,27H,4-15,17H2,1-3H3/b18-16+/t19-,21+,22-,25-,26-/m0/s1
InChIKeyPVKQUMXYVSARQO-DJKXRQSNSA-N
XLogP4.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate with MolForge

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Related Compounds

[(8S,9S,10S,11R,13R,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 24867297
[(6S,8S,9S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 169441777
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,3,3,3-pentadeuteriopropanoate
CID 169441182
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
[(8R,9R,10R,11R,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 124918581
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 125125624
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 70360389
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 174878536
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-11-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 23622613
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403

Frequently Asked Questions

What is the IUPAC name of [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate?
The IUPAC name of [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate (CID 138486365) is [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate.
What is the SMILES notation for [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate?
The canonical SMILES for [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate is CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC/C(C)=C/C(=O)CCC[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate?
The InChIKey is PVKQUMXYVSARQO-DJKXRQSNSA-N. The full InChI is InChI=1S/C26H40O5/c1-4-5-9-24(30)31-26(23(29)17-27)15-13-22-21-11-10-18(2)16-20(28)8-6-7-19(21)12-14-25(22,26)3/h16,19,21-22,27H,4-15,17H2,1-3H3/b18-16+/t19-,21+,22-,25-,26-/m0/s1.
What are the key properties of [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate?
[(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate has a molecular weight of 432.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6E,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-7,15-dimethyl-5-oxo-14-tricyclo[8.7.0.011,15]heptadec-6-enyl] pentanoate is sourced from PubChem (CID 138486365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).