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

C28H41N3O3 — CID 130358611

IUPAC1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
SMILESCOCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C28H41N3O3/c1-26-10-11-28(33,12-13-34-3)14-19(26)4-5-21-22-6-7-24(27(22,2)9-8-23(21)26)25(32)17-31-16-20(15-29)30-18-31/h16,18-19,21-24,33H,4-14,17H2,1-3H3/t19-,21-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKeyJRSNRZVRCGALEK-MVSZRIFVSA-N
MW467.65 g/mol
LogP4.75
Rot. Bonds6

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

1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile (PubChem CID 130358611) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
PubChem CID130358611
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
SMILESCOCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C28H41N3O3/c1-26-10-11-28(33,12-13-34-3)14-19(26)4-5-21-22-6-7-24(27(22,2)9-8-23(21)26)25(32)17-31-16-20(15-29)30-18-31/h16,18-19,21-24,33H,4-14,17H2,1-3H3/t19-,21-,22-,23-,24+,26-,27-,28-/m0/s1
InChIKeyJRSNRZVRCGALEK-MVSZRIFVSA-N
XLogP4.75
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[(3R)-3-hydroxy-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]imidazole-4-carbonitrile
CID 166762958
1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-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 162737062
2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-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]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane
CID 157469625
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-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-3-carbonitrile
CID 130354412
1-[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3-carbonitrile
CID 142613014
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[dideuterio(trideuteriomethoxy)methyl]-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-imidazol-1-ylethanone
CID 154941491
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-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-imidazol-1-ylethanone
CID 163738578
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[2-[(1S,4aS,4bR,6aS,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-oxoethyl]pyrazole-3-carbonitrile
CID 154991410

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile (CID 130358611) is 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile is COCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnc(C#N)c4)CC[C@@H]32)C1.
What is the InChIKey of 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile?
The InChIKey is JRSNRZVRCGALEK-MVSZRIFVSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-26-10-11-28(33,12-13-34-3)14-19(26)4-5-21-22-6-7-24(27(22,2)9-8-23(21)26)25(32)17-31-16-20(15-29)30-18-31/h16,18-19,21-24,33H,4-14,17H2,1-3H3/t19-,21-,22-,23-,24+,26-,27-,28-/m0/s1.
What are the key properties of 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile?
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile has a molecular weight of 467.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile is sourced from PubChem (CID 130358611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).