(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid

C25H29FO9 — CID 68539859

IUPAC(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](OC(=O)/C=C/C(=O)O)[C@@]12F
InChIInChI=1S/C25H29FO9/c1-22-8-7-14(28)9-13(22)3-4-15-16-10-17(29)25(34,18(30)12-27)23(16,2)11-19(24(15,22)26)35-21(33)6-5-20(31)32/h5-9,15-17,19,27,29,34H,3-4,10-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,17+,19-,22-,23-,24-,25-/m0/s1
InChIKeyCVCSZHWDQKLLQQ-BAUAQZAOSA-N
MW492.50 g/mol
LogP0.81
Rot. Bonds5

About (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid (PubChem CID 68539859) has the molecular formula C25H29FO9 and a molecular weight of 492.50 g/mol. Its IUPAC name is (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid
PubChem CID68539859
Molecular FormulaC25H29FO9
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](OC(=O)/C=C/C(=O)O)[C@@]12F
InChIInChI=1S/C25H29FO9/c1-22-8-7-14(28)9-13(22)3-4-15-16-10-17(29)25(34,18(30)12-27)23(16,2)11-19(24(15,22)26)35-21(33)6-5-20(31)32/h5-9,15-17,19,27,29,34H,3-4,10-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,17+,19-,22-,23-,24-,25-/m0/s1
InChIKeyCVCSZHWDQKLLQQ-BAUAQZAOSA-N
XLogP0.81
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

[(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
(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
(8S,9R,10S,11R,13S,14S,16S,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 93289042
(9R,10S,13S,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 146156743
(9R,10S,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 58690193
(8S,10S,11S,13S,14S,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 6452518
(8R,9R,10R,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 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-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 124903172
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,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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid (CID 68539859) is (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](OC(=O)/C=C/C(=O)O)[C@@]12F.
What is the InChIKey of (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid?
The InChIKey is CVCSZHWDQKLLQQ-BAUAQZAOSA-N. The full InChI is InChI=1S/C25H29FO9/c1-22-8-7-14(28)9-13(22)3-4-15-16-10-17(29)25(34,18(30)12-27)23(16,2)11-19(24(15,22)26)35-21(33)6-5-20(31)32/h5-9,15-17,19,27,29,34H,3-4,10-12H2,1-2H3,(H,31,32)/b6-5+/t15-,16-,17+,19-,22-,23-,24-,25-/m0/s1.
What are the key properties of (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[(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]oxy]-4-oxobut-2-enoic acid has a molecular weight of 492.50 g/mol, XLogP of 0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(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]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 68539859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).