[(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

C31H60I3N3 — CID 10533605

IUPAC[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C.[I-].[I-].[I-]
InChIInChI=1S/C31H60N3.3HI/c1-29-17-16-27-25(26(29)12-13-28(29)33(6,7)8)15-19-31(23-32(3,4)5)22-24(14-18-30(27,31)2)34(9)20-10-11-21-34;;;/h24-28H,10-23H2,1-9H3;3*1H/q+3;;;/p-3/t24?,25-,26-,27-,28-,29-,30+,31-;;;/m0.../s1
InChIKeyIKEMABKFMDWPNM-OGXCDARDSA-K
MW855.55 g/mol
LogP-3.20
Rot. Bonds4

About [(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

[(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 (PubChem CID 10533605) has the molecular formula C31H60I3N3 and a molecular weight of 855.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10533605
Molecular FormulaC31H60I3N3
Molecular Weight855.55 g/mol
Exact Mass855.19
IUPAC Name[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C.[I-].[I-].[I-]
InChIInChI=1S/C31H60N3.3HI/c1-29-17-16-27-25(26(29)12-13-28(29)33(6,7)8)15-19-31(23-32(3,4)5)22-24(14-18-30(27,31)2)34(9)20-10-11-21-34;;;/h24-28H,10-23H2,1-9H3;3*1H/q+3;;;/p-3/t24?,25-,26-,27-,28-,29-,30+,31-;;;/m0.../s1
InChIKeyIKEMABKFMDWPNM-OGXCDARDSA-K
XLogP-3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500855.55
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
[(8R,10S,13S)-10,13-dimethyl-3-(triethylazaniumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-triethylazanium diiodide
CID 6187
(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
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
1-[(5R)-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 45043921
trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]azanium bromide
CID 70635355
(3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-3,16-bis(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol diiodide
CID 71459365

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C[N+](C)(C)C)CC([N+]5(C)CCCC5)CC[C@]34C)[C@@H]1CC[C@@H]2[N+](C)(C)C.[I-].[I-].[I-].
What is the InChIKey of [(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?
The InChIKey is IKEMABKFMDWPNM-OGXCDARDSA-K. The full InChI is InChI=1S/C31H60N3.3HI/c1-29-17-16-27-25(26(29)12-13-28(29)33(6,7)8)15-19-31(23-32(3,4)5)22-24(14-18-30(27,31)2)34(9)20-10-11-21-34;;;/h24-28H,10-23H2,1-9H3;3*1H/q+3;;;/p-3/t24?,25-,26-,27-,28-,29-,30+,31-;;;/m0.../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 855.55 g/mol, XLogP of -3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10533605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).