[(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

C46H68Br2N2O4 — CID 51033617

IUPAC[(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
SMILESC=CC[N+]1(CCOc2ccc(/C=C3\C[C@H]4[C@@H]5CC=C6C[C@@H]([N+]7(CC=C)CCCC7)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3OC(C)=O)cc2OC)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C46H68N2O4.2BrH/c1-7-22-47(24-10-9-11-25-47)28-29-51-42-17-14-35(31-43(42)50-6)30-36-32-41-39-16-15-37-33-38(48(23-8-2)26-12-13-27-48)18-20-45(37,4)40(39)19-21-46(41,5)44(36)52-34(3)49;;/h7-8,14-15,17,30-31,38-41,44H,1-2,9-13,16,18-29,32-33H2,3-6H3;2*1H/q+2;;/p-2/b36-30+;;/t38-,39+,40-,41-,44-,45-,46-;;/m0../s1
InChIKeyWGCIPMYNRGGXCT-GCZGVJNDSA-L
MW872.87 g/mol
LogP3.32
Rot. Bonds12

About [(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

[(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 (PubChem CID 51033617) has the molecular formula C46H68Br2N2O4 and a molecular weight of 872.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID51033617
Molecular FormulaC46H68Br2N2O4
Molecular Weight872.87 g/mol
Exact Mass870.35
IUPAC Name[(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
SMILESC=CC[N+]1(CCOc2ccc(/C=C3\C[C@H]4[C@@H]5CC=C6C[C@@H]([N+]7(CC=C)CCCC7)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3OC(C)=O)cc2OC)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C46H68N2O4.2BrH/c1-7-22-47(24-10-9-11-25-47)28-29-51-42-17-14-35(31-43(42)50-6)30-36-32-41-39-16-15-37-33-38(48(23-8-2)26-12-13-27-48)18-20-45(37,4)40(39)19-21-46(41,5)44(36)52-34(3)49;;/h7-8,14-15,17,30-31,38-41,44H,1-2,9-13,16,18-29,32-33H2,3-6H3;2*1H/q+2;;/p-2/b36-30+;;/t38-,39+,40-,41-,44-,45-,46-;;/m0../s1
InChIKeyWGCIPMYNRGGXCT-GCZGVJNDSA-L
XLogP3.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.87
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
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
[(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
[(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
(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-piperidin-1-ylethoxy)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;hydrate
CID 139058736
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)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 25179035
[(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,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-[[4-(dimethylamino)phenyl]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 5471013
2-[(3S,8R,9S,10R,13S,14S,17S)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]acetic acid
CID 131878588
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[N+]1(CCOc2ccc(/C=C3\C[C@H]4[C@@H]5CC=C6C[C@@H]([N+]7(CC=C)CCCC7)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3OC(C)=O)cc2OC)CCCCC1.[Br-].[Br-].
What is the InChIKey of [(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?
The InChIKey is WGCIPMYNRGGXCT-GCZGVJNDSA-L. The full InChI is InChI=1S/C46H68N2O4.2BrH/c1-7-22-47(24-10-9-11-25-47)28-29-51-42-17-14-35(31-43(42)50-6)30-36-32-41-39-16-15-37-33-38(48(23-8-2)26-12-13-27-48)18-20-45(37,4)40(39)19-21-46(41,5)44(36)52-34(3)49;;/h7-8,14-15,17,30-31,38-41,44H,1-2,9-13,16,18-29,32-33H2,3-6H3;2*1H/q+2;;/p-2/b36-30+;;/t38-,39+,40-,41-,44-,45-,46-;;/m0../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 872.87 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 51033617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).