(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

C21H35FN2O2 — CID 87553545

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4[C@H](F)C(=NOCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H35FN2O2/c1-20-10-8-17(24-26-12-11-23)19(22)16(20)4-3-13-14-5-6-18(25)21(14,2)9-7-15(13)20/h13-16,18-19,25H,3-12,23H2,1-2H3/t13-,14-,15-,16?,18-,19-,20+,21-/m0/s1
InChIKeyYUGXCIMSZPXSLI-VGHOKRJPSA-N
MW366.52 g/mol
LogP3.67
Rot. Bonds3

About (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

(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 (PubChem CID 87553545) has the molecular formula C21H35FN2O2 and a molecular weight of 366.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87553545
Molecular FormulaC21H35FN2O2
Molecular Weight366.52 g/mol
Exact Mass366.27
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CCC4[C@H](F)C(=NOCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H35FN2O2/c1-20-10-8-17(24-26-12-11-23)19(22)16(20)4-3-13-14-5-6-18(25)21(14,2)9-7-15(13)20/h13-16,18-19,25H,3-12,23H2,1-2H3/t13-,14-,15-,16?,18-,19-,20+,21-/m0/s1
InChIKeyYUGXCIMSZPXSLI-VGHOKRJPSA-N
XLogP3.67
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87574305
(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
(3Z,5S,6S,10R,13S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 59890136
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
(3E,8R,9S,10R,13S,14S,17S)-3-(3-aminopropoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 25260797
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
3-(3-aminopropylsulfinyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123894361
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CCC4[C@H](F)C(=NOCCN)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is YUGXCIMSZPXSLI-VGHOKRJPSA-N. The full InChI is InChI=1S/C21H35FN2O2/c1-20-10-8-17(24-26-12-11-23)19(22)16(20)4-3-13-14-5-6-18(25)21(14,2)9-7-15(13)20/h13-16,18-19,25H,3-12,23H2,1-2H3/t13-,14-,15-,16?,18-,19-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87553545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).