1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone

C23H29F2N3O2 — CID 162591889

IUPAC1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C5C(F)(F)[C@@]5(O)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1
InChIInChI=1S/C23H29F2N3O2/c1-21-8-6-13-14-7-9-22(30)20(23(22,24)25)16(14)3-2-15(13)17(21)4-5-18(21)19(29)12-28-26-10-11-27-28/h3,10-11,13-15,17-18,20,30H,2,4-9,12H2,1H3/t13-,14-,15-,17+,18-,20?,21+,22-/m1/s1
InChIKeyOTKKAOHLAHVUPY-XFLJAFNLSA-N
MW417.50 g/mol
LogP3.64
Rot. Bonds3

About 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone

1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone (PubChem CID 162591889) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
PubChem CID162591889
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C5C(F)(F)[C@@]5(O)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1
InChIInChI=1S/C23H29F2N3O2/c1-21-8-6-13-14-7-9-22(30)20(23(22,24)25)16(14)3-2-15(13)17(21)4-5-18(21)19(29)12-28-26-10-11-27-28/h3,10-11,13-15,17-18,20,30H,2,4-9,12H2,1H3/t13-,14-,15-,17+,18-,20?,21+,22-/m1/s1
InChIKeyOTKKAOHLAHVUPY-XFLJAFNLSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429
1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
CID 144966433
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 148787799
1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 121290033
1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 154993699
(3S,8R,9S,10R,13S,14S,17S)-3-(2-cyclopropylethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442870
1-[(2S,5S,8R,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]-2-(triazol-2-yl)ethanone
CID 166862545
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442453
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
1-[2-[(3R,8R,9S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139297607
1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone;1-[(3R,5R,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone;1-[(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 160549031
2-(benzotriazol-2-yl)-1-[(1S,2S,5S,8R,11S,12S,15S,16S)-2-fluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 139403204

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone (CID 162591889) is 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone is C[C@]12CC[C@H]3[C@@H](CC=C4C5C(F)(F)[C@@]5(O)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1nccn1.
What is the InChIKey of 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone?
The InChIKey is OTKKAOHLAHVUPY-XFLJAFNLSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-21-8-6-13-14-7-9-22(30)20(23(22,24)25)16(14)3-2-15(13)17(21)4-5-18(21)19(29)12-28-26-10-11-27-28/h3,10-11,13-15,17-18,20,30H,2,4-9,12H2,1H3/t13-,14-,15-,17+,18-,20?,21+,22-/m1/s1.
What are the key properties of 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone?
1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone has a molecular weight of 417.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R,11R,12S,15S,16S)-6,6-difluoro-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 162591889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).