[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

C22H32FO7P — CID 134494000

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COP(=O)(O)O
InChIInChI=1S/C22H32FO7P/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15,23)18(26)10-20(16,2)19(12)17(25)11-30-31(27,28)29/h6-7,9,12,14-16,18-19,24,26H,4-5,8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14?,15+,16+,18+,19-,20+,21+,22+/m1/s1
InChIKeyZAJGGXJFFXQEBO-VNDKTKHQSA-N
MW458.46 g/mol
LogP2.69
Rot. Bonds4

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 134494000) has the molecular formula C22H32FO7P and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
PubChem CID134494000
Molecular FormulaC22H32FO7P
Molecular Weight458.46 g/mol
Exact Mass458.19
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COP(=O)(O)O
InChIInChI=1S/C22H32FO7P/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15,23)18(26)10-20(16,2)19(12)17(25)11-30-31(27,28)29/h6-7,9,12,14-16,18-19,24,26H,4-5,8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14?,15+,16+,18+,19-,20+,21+,22+/m1/s1
InChIKeyZAJGGXJFFXQEBO-VNDKTKHQSA-N
XLogP2.69
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
CID 18386893
(8S,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 129373527
1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate
CID 123603765
1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 95162462
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70555931
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
[2-[(8S,9R,10S,11S,13S,14R,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 26604450
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 3035459

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate (CID 134494000) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COP(=O)(O)O.
What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
The InChIKey is ZAJGGXJFFXQEBO-VNDKTKHQSA-N. The full InChI is InChI=1S/C22H32FO7P/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15,23)18(26)10-20(16,2)19(12)17(25)11-30-31(27,28)29/h6-7,9,12,14-16,18-19,24,26H,4-5,8,10-11H2,1-3H3,(H2,27,28,29)/t12-,14?,15+,16+,18+,19-,20+,21+,22+/m1/s1.
What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate?
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 458.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-3,11-dihydroxy-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 134494000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).