[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium

C28H49N3+2 — CID 10676046

IUPAC[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(C#N)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C
InChIInChI=1S/C28H49N3/c1-26-14-13-24-22(23(26)9-10-25(26)30(3,4)5)12-16-28(20-29)19-21(11-15-27(24,28)2)31(6)17-7-8-18-31/h21-25H,7-19H2,1-6H3/q+2/t21?,22-,23-,24-,25-,26-,27+,28+/m0/s1
InChIKeyISFJEYLXEYRSBI-OBTAGWDKSA-N
MW427.72 g/mol
LogP5.61
Rot. Bonds2

About [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium

[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium (PubChem CID 10676046) has the molecular formula C28H49N3+2 and a molecular weight of 427.72 g/mol. Its IUPAC name is [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium.

Molecular Properties

Compound Name[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium
PubChem CID10676046
Molecular FormulaC28H49N3+2
Molecular Weight427.72 g/mol
Exact Mass427.39
IUPAC Name[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(C#N)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C
InChIInChI=1S/C28H49N3/c1-26-14-13-24-22(23(26)9-10-25(26)30(3,4)5)12-16-28(20-29)19-21(11-15-27(24,28)2)31(6)17-7-8-18-31/h21-25H,7-19H2,1-6H3/q+2/t21?,22-,23-,24-,25-,26-,27+,28+/m0/s1
InChIKeyISFJEYLXEYRSBI-OBTAGWDKSA-N
XLogP5.61
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium with MolForge

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Related Compounds

[(5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-5-[(trimethylazaniumyl)methyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium triiodide
CID 10533605
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol iodide
CID 21122737
[(4aS,4bR,6aR,10aR,10bS,12aS)-1,1,10a,12a-tetramethyl-8-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]quinolin-1-ium-6a-yl]methyl-trimethylazanium
CID 10395727
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162
(5S,8R,9R,10R,13R,14S,15R)-10,13,15-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 11943903
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-bis(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 24845534
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3038085
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(3'S,5'S,8'R,9'S,10'R,13'R,14'R)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 162807673
(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 99566385
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium?
The IUPAC name of [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium (CID 10676046) is [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium.
What is the SMILES notation for [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium?
The canonical SMILES for [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium is C[C@]12CC[C@H]3[C@@H](CC[C@]4(C#N)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C.
What is the InChIKey of [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium?
The InChIKey is ISFJEYLXEYRSBI-OBTAGWDKSA-N. The full InChI is InChI=1S/C28H49N3/c1-26-14-13-24-22(23(26)9-10-25(26)30(3,4)5)12-16-28(20-29)19-21(11-15-27(24,28)2)31(6)17-7-8-18-31/h21-25H,7-19H2,1-6H3/q+2/t21?,22-,23-,24-,25-,26-,27+,28+/m0/s1.
What are the key properties of [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium?
[(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium has a molecular weight of 427.72 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10R,13S,14S,17S)-5-cyano-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-trimethylazanium is sourced from PubChem (CID 10676046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).