1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

C29H41N3O2 — CID 155436842

IUPAC1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@]43C3CC3)[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1
InChIInChI=1S/C29H41N3O2/c1-3-28-11-10-24-22(7-6-21-14-27(2,34)12-13-29(21,24)20-4-5-20)23(28)8-9-25(28)26(33)18-32-17-19(15-30)16-31-32/h16-17,20-25,34H,3-14,18H2,1-2H3/t21-,22+,23+,24+,25-,27-,28+,29-/m1/s1
InChIKeyDUSQGGITAMZQSY-HERAQPNASA-N
MW463.67 g/mol
LogP5.51
Rot. Bonds5

About 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile

1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile (PubChem CID 155436842) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
PubChem CID155436842
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
SMILESCC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@]43C3CC3)[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1
InChIInChI=1S/C29H41N3O2/c1-3-28-11-10-24-22(7-6-21-14-27(2,34)12-13-29(21,24)20-4-5-20)23(28)8-9-25(28)26(33)18-32-17-19(15-30)16-31-32/h16-17,20-25,34H,3-14,18H2,1-2H3/t21-,22+,23+,24+,25-,27-,28+,29-/m1/s1
InChIKeyDUSQGGITAMZQSY-HERAQPNASA-N
XLogP5.51
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile with MolForge

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Related Compounds

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-[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
1-[2-[(3R,5R,8S,9S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-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 138660804
1-[2-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(difluoromethyl)-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 139403281
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-3,10,13-trimethyl-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 134179871
1-[2-[(1R,2S,7R,8S,11S,12S,16R,18R)-16-hydroxy-8,12,16-trimethyl-7-tetracyclo[9.9.0.02,8.012,18]icosanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 155436813
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-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 139363386
1-[(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-(4-methylsulfonylpyrazol-1-yl)ethanone
CID 122471673
1-[2-[(3R,5R,8S,9R,10S,13S,14S,17S)-3-hydroxy-3,9,13-trimethyl-1,2,4,5,6,7,8,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 165007534
1-[2-[(3R,8R,9R,13S,14S)-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-oxoethyl]pyrazole-4-carbonitrile
CID 162747356
1-[2-[(3R,8R,9R,14S)-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-oxoethyl]pyrazole-4-carbonitrile
CID 167004299
1-[2-[(3R,5R,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-oxoethyl]pyrazole-4-carbonitrile
CID 147742920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-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 155436842) is 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is CC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@](C)(O)CC[C@@]43C3CC3)[C@@H]1CC[C@@H]2C(=O)Cn1cc(C#N)cn1.
What is the InChIKey of 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
The InChIKey is DUSQGGITAMZQSY-HERAQPNASA-N. The full InChI is InChI=1S/C29H41N3O2/c1-3-28-11-10-24-22(7-6-21-14-27(2,34)12-13-29(21,24)20-4-5-20)23(28)8-9-25(28)26(33)18-32-17-19(15-30)16-31-32/h16-17,20-25,34H,3-14,18H2,1-2H3/t21-,22+,23+,24+,25-,27-,28+,29-/m1/s1.
What are the key properties of 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile?
1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile has a molecular weight of 463.67 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5R,8S,9S,10R,13S,14S,17S)-10-cyclopropyl-13-ethyl-3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155436842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).