[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate

C56H77N2O5+ — CID 127040457

IUPAC[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(=O)C[N+]6(C)CCOCC6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1)c1ccccc1
InChIInChI=1S/C56H77N2O5/c1-7-47(41-14-10-8-11-15-41)54(42-16-12-9-13-17-42)43-19-22-45(23-20-43)62-35-32-57(5)52(59)27-18-40(2)49-25-26-50-48-24-21-44-38-46(63-53(60)39-58(6)33-36-61-37-34-58)28-30-55(44,3)51(48)29-31-56(49,50)4/h8-17,19-20,22-23,40,44,46,48-51H,7,18,21,24-39H2,1-6H3/q+1/b54-47-/t40-,44-,46-,48+,49-,50+,51+,55+,56-/m1/s1
InChIKeyFQEGWJCUNJISPE-OOWFGFACSA-N
MW858.24 g/mol
LogP11.36
Rot. Bonds15

About [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate

[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate (PubChem CID 127040457) has the molecular formula C56H77N2O5+ and a molecular weight of 858.24 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate
PubChem CID127040457
Molecular FormulaC56H77N2O5+
Molecular Weight858.24 g/mol
Exact Mass857.58
IUPAC Name[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(=O)C[N+]6(C)CCOCC6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1)c1ccccc1
InChIInChI=1S/C56H77N2O5/c1-7-47(41-14-10-8-11-15-41)54(42-16-12-9-13-17-42)43-19-22-45(23-20-43)62-35-32-57(5)52(59)27-18-40(2)49-25-26-50-48-24-21-44-38-46(63-53(60)39-58(6)33-36-61-37-34-58)28-30-55(44,3)51(48)29-31-56(49,50)4/h8-17,19-20,22-23,40,44,46,48-51H,7,18,21,24-39H2,1-6H3/q+1/b54-47-/t40-,44-,46-,48+,49-,50+,51+,55+,56-/m1/s1
InChIKeyFQEGWJCUNJISPE-OOWFGFACSA-N
XLogP11.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.24
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate with MolForge

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Related Compounds

2-aminoethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]acetyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;tetrahydrochloride
CID 73334712
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
4-[[(10S,13R)-10,13-dimethyl-17-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 25008090
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(2-methoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454248
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454268
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 90401711
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The IUPAC name of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate (CID 127040457) is [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](OC(=O)C[N+]6(C)CCOCC6)CC[C@]5(C)[C@H]4CC[C@]23C)cc1)c1ccccc1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate?
The InChIKey is FQEGWJCUNJISPE-OOWFGFACSA-N. The full InChI is InChI=1S/C56H77N2O5/c1-7-47(41-14-10-8-11-15-41)54(42-16-12-9-13-17-42)43-19-22-45(23-20-43)62-35-32-57(5)52(59)27-18-40(2)49-25-26-50-48-24-21-44-38-46(63-53(60)39-58(6)33-36-61-37-34-58)28-30-55(44,3)51(48)29-31-56(49,50)4/h8-17,19-20,22-23,40,44,46,48-51H,7,18,21,24-39H2,1-6H3/q+1/b54-47-/t40-,44-,46-,48+,49-,50+,51+,55+,56-/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate?
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate has a molecular weight of 858.24 g/mol, XLogP of 11.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-methylmorpholin-4-ium-4-yl)acetate is sourced from PubChem (CID 127040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).