diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide

C39H62I2N2O3 — CID 51033734

IUPACdiethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide
SMILESCC[N+](C)(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1OC.[I-].[I-]
InChIInChI=1S/C39H62N2O3.2HI/c1-8-40(5,9-2)22-23-44-35-15-12-28(25-36(35)43-7)24-29-26-34-32-14-13-30-27-31(41(6)20-10-11-21-41)16-18-38(30,3)33(32)17-19-39(34,4)37(29)42;;/h12-13,15,24-25,31-34,37,42H,8-11,14,16-23,26-27H2,1-7H3;2*1H/q+2;;/p-2/b29-24+;;/t31-,32+,33-,34-,37-,38-,39-;;/m0../s1
InChIKeyURAKTENACGGAMH-NAYKQEMWSA-L
MW860.74 g/mol
LogP1.49
Rot. Bonds9

About diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide

diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide (PubChem CID 51033734) has the molecular formula C39H62I2N2O3 and a molecular weight of 860.74 g/mol. Its IUPAC name is diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide.

Molecular Properties

Compound Namediethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide
PubChem CID51033734
Molecular FormulaC39H62I2N2O3
Molecular Weight860.74 g/mol
Exact Mass860.28
IUPAC Namediethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide
SMILESCC[N+](C)(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1OC.[I-].[I-]
InChIInChI=1S/C39H62N2O3.2HI/c1-8-40(5,9-2)22-23-44-35-15-12-28(25-36(35)43-7)24-29-26-34-32-14-13-30-27-31(41(6)20-10-11-21-41)16-18-38(30,3)33(32)17-19-39(34,4)37(29)42;;/h12-13,15,24-25,31-34,37,42H,8-11,14,16-23,26-27H2,1-7H3;2*1H/q+2;;/p-2/b29-24+;;/t31-,32+,33-,34-,37-,38-,39-;;/m0../s1
InChIKeyURAKTENACGGAMH-NAYKQEMWSA-L
XLogP1.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500860.74
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide
CID 51033506
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 177409399
[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate dibromide
CID 51033617
(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 51041216
(8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-16-(pyridin-2-ylmethylidene)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 101212613
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51033848
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260
[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 177477579
[(3S,8R,9S,10R,13S,14S,16E)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179600
(3S,8S,9R,10R,13R,14R,16Z,17R)-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897843
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(difluoromethoxy)phenyl]methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70694226

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide?
The IUPAC name of diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide (CID 51033734) is diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide.
What is the SMILES notation for diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide?
The canonical SMILES for diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide is CC[N+](C)(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1OC.[I-].[I-].
What is the InChIKey of diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide?
The InChIKey is URAKTENACGGAMH-NAYKQEMWSA-L. The full InChI is InChI=1S/C39H62N2O3.2HI/c1-8-40(5,9-2)22-23-44-35-15-12-28(25-36(35)43-7)24-29-26-34-32-14-13-30-27-31(41(6)20-10-11-21-41)16-18-38(30,3)33(32)17-19-39(34,4)37(29)42;;/h12-13,15,24-25,31-34,37,42H,8-11,14,16-23,26-27H2,1-7H3;2*1H/q+2;;/p-2/b29-24+;;/t31-,32+,33-,34-,37-,38-,39-;;/m0../s1.
What are the key properties of diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide?
diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide has a molecular weight of 860.74 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[(E)-[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl]-2-methoxyphenoxy]ethyl]-methylazanium diiodide is sourced from PubChem (CID 51033734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).