[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate

C24H30F4O6 — CID 162551976

IUPAC[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
SMILESCC1C[C@H](C)[C@](O)(C(=O)CO)CC[C@H](OC(=O)C(F)(F)F)[C@@]2(F)C1CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C24H30F4O6/c1-13-10-14(2)22(33,18(31)12-29)9-7-19(34-20(32)24(26,27)28)23(25)17(13)5-4-15-11-16(30)6-8-21(15,23)3/h6,8,11,13-14,17,19,29,33H,4-5,7,9-10,12H2,1-3H3/t13?,14-,17?,19-,21-,22-,23-/m0/s1
InChIKeyWMWPLDMFZPEVJA-JZXNYKQFSA-N
MW490.49 g/mol
LogP3.40
Rot. Bonds3

About [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate

[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate (PubChem CID 162551976) has the molecular formula C24H30F4O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
PubChem CID162551976
Molecular FormulaC24H30F4O6
Molecular Weight490.49 g/mol
Exact Mass490.20
IUPAC Name[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
SMILESCC1C[C@H](C)[C@](O)(C(=O)CO)CC[C@H](OC(=O)C(F)(F)F)[C@@]2(F)C1CCC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C24H30F4O6/c1-13-10-14(2)22(33,18(31)12-29)9-7-19(34-20(32)24(26,27)28)23(25)17(13)5-4-15-11-16(30)6-8-21(15,23)3/h6,8,11,13-14,17,19,29,33H,4-5,7,9-10,12H2,1-3H3/t13?,14-,17?,19-,21-,22-,23-/m0/s1
InChIKeyWMWPLDMFZPEVJA-JZXNYKQFSA-N
XLogP3.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 68517912
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70542469
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2-methylpropanoate
CID 67742571
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 70603309
(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 139474255
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate (CID 162551976) is [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate is CC1C[C@H](C)[C@](O)(C(=O)CO)CC[C@H](OC(=O)C(F)(F)F)[C@@]2(F)C1CCC1=CC(=O)C=C[C@@]12C.
What is the InChIKey of [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The InChIKey is WMWPLDMFZPEVJA-JZXNYKQFSA-N. The full InChI is InChI=1S/C24H30F4O6/c1-13-10-14(2)22(33,18(31)12-29)9-7-19(34-20(32)24(26,27)28)23(25)17(13)5-4-15-11-16(30)6-8-21(15,23)3/h6,8,11,13-14,17,19,29,33H,4-5,7,9-10,12H2,1-3H3/t13?,14-,17?,19-,21-,22-,23-/m0/s1.
What are the key properties of [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
[(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate has a molecular weight of 490.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,13S,14S,17S)-1-fluoro-14-hydroxy-14-(2-hydroxyacetyl)-2,11,13-trimethyl-5-oxo-17-tricyclo[8.7.0.02,7]heptadeca-3,6-dienyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 162551976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).