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-hydroxyacetic acid

C22H29FO5 — CID 131698429

IUPAC2-[(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-hydroxyacetic acid
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)C(=O)O
InChIInChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17-,18?,20+,21+,22+/m1/s1
InChIKeyZYKVIEIIBMZQOC-ZVLOHZICSA-N
MW392.47 g/mol
LogP2.66
Rot. Bonds2

About 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-hydroxyacetic acid

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-hydroxyacetic acid (PubChem CID 131698429) has the molecular formula C22H29FO5 and a molecular weight of 392.47 g/mol. Its IUPAC name is 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-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(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-hydroxyacetic acid
PubChem CID131698429
Molecular FormulaC22H29FO5
Molecular Weight392.47 g/mol
Exact Mass392.20
IUPAC Name2-[(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-hydroxyacetic acid
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)C(=O)O
InChIInChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17-,18?,20+,21+,22+/m1/s1
InChIKeyZYKVIEIIBMZQOC-ZVLOHZICSA-N
XLogP2.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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-hydroxyacetic acid with MolForge

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Related Compounds

(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
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
(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
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,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
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
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
2-[(1S,2S,4R,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyacetic acid
CID 175673945
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
(9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 126561039
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxypropanoyl)-10,13,16,17-tetramethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70438420

Frequently Asked Questions

What is the IUPAC name of 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-hydroxyacetic acid?
The IUPAC name of 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-hydroxyacetic acid (CID 131698429) is 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-hydroxyacetic acid.
What is the SMILES notation for 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-hydroxyacetic acid?
The canonical SMILES for 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-hydroxyacetic acid 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)C(=O)O.
What is the InChIKey of 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-hydroxyacetic acid?
The InChIKey is ZYKVIEIIBMZQOC-ZVLOHZICSA-N. The full InChI is InChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17-,18?,20+,21+,22+/m1/s1.
What are the key properties of 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-hydroxyacetic acid?
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-hydroxyacetic acid has a molecular weight of 392.47 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-hydroxyacetic acid is sourced from PubChem (CID 131698429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).