1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone

C28H41N3O2 — CID 156680568

IUPAC1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1cnn(CC(=O)[C@H]2C[C@@H](C(C)C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C28H41N3O2/c1-17(2)23-12-24(25(32)16-31-15-19(29-5)14-30-31)28(4)11-9-21-20-8-10-27(3,33)13-18(20)6-7-22(21)26(23)28/h14-15,17-18,20-24,26,33H,6-13,16H2,1-4H3/t18-,20+,21-,22-,23+,24-,26-,27-,28-/m1/s1
InChIKeyHSYZPCYGUIAXCW-ZIQVPEJQSA-N
MW451.66 g/mol
LogP5.90
Rot. Bonds4

About 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone

1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone (PubChem CID 156680568) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
PubChem CID156680568
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
SMILES[C-]#[N+]c1cnn(CC(=O)[C@H]2C[C@@H](C(C)C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C28H41N3O2/c1-17(2)23-12-24(25(32)16-31-15-19(29-5)14-30-31)28(4)11-9-21-20-8-10-27(3,33)13-18(20)6-7-22(21)26(23)28/h14-15,17-18,20-24,26,33H,6-13,16H2,1-4H3/t18-,20+,21-,22-,23+,24-,26-,27-,28-/m1/s1
InChIKeyHSYZPCYGUIAXCW-ZIQVPEJQSA-N
XLogP5.90
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13R,14S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-ylsulfonyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone
CID 156680619
1-[(3R,5R,10S,13S,16S)-16-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-(4-isocyanopyrazol-1-yl)ethanone
CID 156680569
1-[(3R,5R,9R,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 162620431
2-(3-chloro-4-isocyanopyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 164934832
2-(4-chloropyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 139408249
2-(4-ethylpyrazol-1-yl)-1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 156680580
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-15-cyclopropyl-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
CID 139408281
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,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]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(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]ethanone
CID 86293134
1-[(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]-2-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 86293320
1-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methylpyrazol-1-yl)ethanone;1-[2-[(3R,5R,8R,9R,10S,13S,14S,15R,17S)-3-hydroxy-3,13,15-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 167539581
1-(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-(4-methylsulfanylpyrazol-1-yl)ethanone
CID 123490840

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone (CID 156680568) is 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone is [C-]#[N+]c1cnn(CC(=O)[C@H]2C[C@@H](C(C)C)[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@@]32C)c1.
What is the InChIKey of 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone?
The InChIKey is HSYZPCYGUIAXCW-ZIQVPEJQSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-17(2)23-12-24(25(32)16-31-15-19(29-5)14-30-31)28(4)11-9-21-20-8-10-27(3,33)13-18(20)6-7-22(21)26(23)28/h14-15,17-18,20-24,26,33H,6-13,16H2,1-4H3/t18-,20+,21-,22-,23+,24-,26-,27-,28-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone?
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone has a molecular weight of 451.66 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-3-hydroxy-3,13-dimethyl-15-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-isocyanopyrazol-1-yl)ethanone is sourced from PubChem (CID 156680568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).