2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide

C23H35F3N2O2S — CID 141192400

IUPAC2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)C3C[C@@H](SCCNC(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H35F3N2O2S/c1-21-7-3-4-16(21)15-13-19(28-30)18-12-14(5-9-22(18,2)17(15)6-8-21)31-11-10-27-20(29)23(24,25)26/h14-18,30H,3-13H2,1-2H3,(H,27,29)/b28-19+/t14-,15-,16-,17-,18?,21-,22+/m0/s1
InChIKeyZFHRCKQFEZVLMS-DPWJJZJMSA-N
MW460.61 g/mol
LogP5.64
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide

2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide (PubChem CID 141192400) has the molecular formula C23H35F3N2O2S and a molecular weight of 460.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide
PubChem CID141192400
Molecular FormulaC23H35F3N2O2S
Molecular Weight460.61 g/mol
Exact Mass460.24
IUPAC Name2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)C3C[C@@H](SCCNC(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H35F3N2O2S/c1-21-7-3-4-16(21)15-13-19(28-30)18-12-14(5-9-22(18,2)17(15)6-8-21)31-11-10-27-20(29)23(24,25)26/h14-18,30H,3-13H2,1-2H3,(H,27,29)/b28-19+/t14-,15-,16-,17-,18?,21-,22+/m0/s1
InChIKeyZFHRCKQFEZVLMS-DPWJJZJMSA-N
XLogP5.64
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.64
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide with MolForge

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Related Compounds

(NZ)-N-[(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 20845286
(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725902
N-[3-[[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]propyl]-2,2,2-trifluoro-N-methylacetamide
CID 87709598
(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 86635558
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3-thiol
CID 141192428
[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 172962005
(1S,2R,8R,9E,11S,12S,15R,16R)-9-hydroxyimino-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-6-azatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 54672718
(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87725963
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102239951
(5S)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45043847

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide (CID 141192400) is 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide is C[C@@]12CCC[C@H]1[C@@H]1C/C(=N\O)C3C[C@@H](SCCNC(=O)C(F)(F)F)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide?
The InChIKey is ZFHRCKQFEZVLMS-DPWJJZJMSA-N. The full InChI is InChI=1S/C23H35F3N2O2S/c1-21-7-3-4-16(21)15-13-19(28-30)18-12-14(5-9-22(18,2)17(15)6-8-21)31-11-10-27-20(29)23(24,25)26/h14-18,30H,3-13H2,1-2H3,(H,27,29)/b28-19+/t14-,15-,16-,17-,18?,21-,22+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide has a molecular weight of 460.61 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[[(3S,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 141192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).