(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile

C28H41N3O3 — CID 166862519

IUPAC(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile
SMILESC=NN(/C=C(\C)C#N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C28H41N3O3/c1-19(15-29)16-31(30-4)17-25(32)24-9-8-22-21-7-6-20-14-28(33,18-34-5)13-12-26(20,2)23(21)10-11-27(22,24)3/h10,16,20-22,24,33H,4,6-9,11-14,17-18H2,1-3,5H3/b19-16+/t20-,21+,22+,24-,26+,27+,28-/m1/s1
InChIKeyXJCRWFOHHACFJN-SMYKNNJWSA-N
MW467.65 g/mol
LogP4.86
Rot. Bonds7

About (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile

(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile (PubChem CID 166862519) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile
PubChem CID166862519
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile
SMILESC=NN(/C=C(\C)C#N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C28H41N3O3/c1-19(15-29)16-31(30-4)17-25(32)24-9-8-22-21-7-6-20-14-28(33,18-34-5)13-12-26(20,2)23(21)10-11-27(22,24)3/h10,16,20-22,24,33H,4,6-9,11-14,17-18H2,1-3,5H3/b19-16+/t20-,21+,22+,24-,26+,27+,28-/m1/s1
InChIKeyXJCRWFOHHACFJN-SMYKNNJWSA-N
XLogP4.86
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethynylpyrazol-1-yl)-1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 163704206
(3S,5R,8S,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 146523154
1-[(2S,5S,8S,11S,15S,16S)-5-hydroxy-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-1(18)-enyl]ethanone
CID 146522523
(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 168939492
(3R,5S,8S,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 146522529
N-[[2-[(3R,5S,9S,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]-(methylideneamino)amino]ethanimidamide
CID 176537949
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 163934304
N'-[amino-[2-[(3R,5S,9S,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]amino]ethanimidamide
CID 172956606
1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methyl-1,2,4-triazol-4-yl)ethanone
CID 163701967
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
1-[(1S,4R)-1-hydroxy-4-[(3S,5S,8S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]cyclopropane-1-carbonitrile
CID 167490260
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile (CID 166862519) is (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile is C=NN(/C=C(\C)C#N)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(COC)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile?
The InChIKey is XJCRWFOHHACFJN-SMYKNNJWSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19(15-29)16-31(30-4)17-25(32)24-9-8-22-21-7-6-20-14-28(33,18-34-5)13-12-26(20,2)23(21)10-11-27(22,24)3/h10,16,20-22,24,33H,4,6-9,11-14,17-18H2,1-3,5H3/b19-16+/t20-,21+,22+,24-,26+,27+,28-/m1/s1.
What are the key properties of (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile?
(E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile has a molecular weight of 467.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-(methylideneamino)amino]-2-methylprop-2-enenitrile is sourced from PubChem (CID 166862519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).