1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile

C28H43N3O2 — CID 155339432

IUPAC1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@](C)(O)Cn4cc(C#N)cn4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H43N3O2/c1-5-28-13-12-25(2,32)14-20(28)6-7-21-22-8-9-24(26(22,3)11-10-23(21)28)27(4,33)18-31-17-19(15-29)16-30-31/h16-17,20-24,32-33H,5-14,18H2,1-4H3/t20-,21+,22+,23+,24+,25-,26+,27-,28+/m1/s1
InChIKeyXIRZMERVGAJEJO-NZFNZAEVSA-N
MW453.67 g/mol
LogP5.31
Rot. Bonds4

About 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile

1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile (PubChem CID 155339432) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile
PubChem CID155339432
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@](C)(O)Cn4cc(C#N)cn4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H43N3O2/c1-5-28-13-12-25(2,32)14-20(28)6-7-21-22-8-9-24(26(22,3)11-10-23(21)28)27(4,33)18-31-17-19(15-29)16-30-31/h16-17,20-24,32-33H,5-14,18H2,1-4H3/t20-,21+,22+,23+,24+,25-,26+,27-,28+/m1/s1
InChIKeyXIRZMERVGAJEJO-NZFNZAEVSA-N
XLogP5.31
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S)-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-hydroxypropyl]pyrazole-4-carbonitrile
CID 155349988
1-[(2R)-2-[(3R,5R,8S,9S,10S,13S,14S)-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-methoxypropyl]pyrazole-4-carbonitrile
CID 155350096
1-[(2S)-2-[(1S,4aS,4bR,6aR,8R,10aS,10bS,12aS)-8-hydroxy-8,10a,12a-trimethyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155438696
1-[(2S)-2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155339487
1-[(2R)-2-[(3aS,5aS,6S,8bR)-3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-6-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155453031
(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2-ethyl-17-[(2R)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3S,5R,8R,9R,10S,13S,14S,17S)-2-ethyl-17-[(2S)-1-(4-ethynylpyrazol-1-yl)-2-hydroxypropan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile;1-[(2R)-2-hydroxy-2-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]propyl]pyrazole-4-carbonitrile;1-[(2S)-2-hydroxy-2-[(3R,5R,8R,9R,10S,13S,14S,17S)-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]propyl]pyrazole-4-carbonitrile;1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxypropyl]pyrazole-4-carbonitrile
CID 157062163
(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-17-[(2S)-2-methoxy-1-[4-(methylamino)pyrazol-1-yl]propan-2-yl]-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155350152
1-[2-[(1S,4aS,4bR,6aS,8R,10aS,10bS,12aS)-8-hydroxy-10a,12a-dimethyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]-2-hydroxypropyl]pyrazole-4-carbonitrile
CID 155437848
1-[2-[(1S,2S,6S,8R,11S,12S,15S,16S)-2-ethyl-6-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436814
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350095
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-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-oxoethyl]pyrazole-4-carbonitrile
CID 139403444

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile (CID 155339432) is 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile is CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H]([C@](C)(O)Cn4cc(C#N)cn4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile?
The InChIKey is XIRZMERVGAJEJO-NZFNZAEVSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-5-28-13-12-25(2,32)14-20(28)6-7-21-22-8-9-24(26(22,3)11-10-23(21)28)27(4,33)18-31-17-19(15-29)16-30-31/h16-17,20-24,32-33H,5-14,18H2,1-4H3/t20-,21+,22+,23+,24+,25-,26+,27-,28+/m1/s1.
What are the key properties of 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile?
1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile has a molecular weight of 453.67 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3R,5R,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-hydroxypropyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155339432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).