(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid

C25H37FN2O5 — CID 141235304

IUPAC(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C/C(=N\OCCN)[C@H](F)C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)/C=C/C(=O)O
InChIInChI=1S/C25H37FN2O5/c1-24-10-9-18-16(17(24)5-6-21(24)33-23(31)8-7-22(29)30)4-3-15-13-20(28-32-12-11-27)19(26)14-25(15,18)2/h7-8,15-19,21H,3-6,9-14,27H2,1-2H3,(H,29,30)/b8-7+,28-20+/t15?,16-,17-,18-,19+,21-,24-,25-/m0/s1
InChIKeyAWFOUBDXWWVWJY-KDRGMWHOSA-N
MW464.58 g/mol
LogP3.86
Rot. Bonds6

About (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid

(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 141235304) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID141235304
Molecular FormulaC25H37FN2O5
Molecular Weight464.58 g/mol
Exact Mass464.27
IUPAC Name(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C/C(=N\OCCN)[C@H](F)C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)/C=C/C(=O)O
InChIInChI=1S/C25H37FN2O5/c1-24-10-9-18-16(17(24)5-6-21(24)33-23(31)8-7-22(29)30)4-3-15-13-20(28-32-12-11-27)19(26)14-25(15,18)2/h7-8,15-19,21H,3-6,9-14,27H2,1-2H3,(H,29,30)/b8-7+,28-20+/t15?,16-,17-,18-,19+,21-,24-,25-/m0/s1
InChIKeyAWFOUBDXWWVWJY-KDRGMWHOSA-N
XLogP3.86
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 25262826
bis[(1R,2R,5E,11S,12S,16S)-5-(2-aminoethoxyimino)-2,6,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] (E)-but-2-enedioate
CID 87553570
(4S,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-4-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 87553545
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(2S,5R,8R,9S,10S,13S,14S,17R)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99568086
[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16627147
(5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;but-2-enedioic acid
CID 160555405
[(5S,8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11871552
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
[(3R,5S,8R,9S,10S,13S,14S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] N-(3-fluoropropyl)carbamate
CID 118214731

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid (CID 141235304) is (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid is C[C@]12CC[C@H]3[C@@H](CCC4C/C(=N\OCCN)[C@H](F)C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is AWFOUBDXWWVWJY-KDRGMWHOSA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-24-10-9-18-16(17(24)5-6-21(24)33-23(31)8-7-22(29)30)4-3-15-13-20(28-32-12-11-27)19(26)14-25(15,18)2/h7-8,15-19,21H,3-6,9-14,27H2,1-2H3,(H,29,30)/b8-7+,28-20+/t15?,16-,17-,18-,19+,21-,24-,25-/m0/s1.
What are the key properties of (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid?
(E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 464.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R,3E,8R,9S,10S,13S,14S,17S)-3-(2-aminoethoxyimino)-2-fluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 141235304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).