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

C107H130Cl4N4O11 — CID 73334712

IUPAC2-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
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](OC(=O)CN(C)CCOc2ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc2)[C@@H]2[C@@H]3C[C@H](OC(=O)CN(C)CCOc3ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc3)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCN)CC[C@@H]23)cc1)c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C107H126N4O11.4ClH/c1-10-90(76-31-19-13-20-32-76)102(79-37-25-16-26-38-79)82-44-50-86(51-45-82)116-66-62-109(7)72-99(113)120-89-59-60-106(5)85(69-89)70-96(121-100(114)73-110(8)63-67-117-87-52-46-83(47-53-87)103(80-39-27-17-28-40-80)91(11-2)77-33-21-14-22-34-77)105-94-57-56-93(75(4)43-58-98(112)119-65-61-108)107(94,6)97(71-95(105)106)122-101(115)74-111(9)64-68-118-88-54-48-84(49-55-88)104(81-41-29-18-30-42-81)92(12-3)78-35-23-15-24-36-78;;;;/h13-42,44-55,75,85,89,93-97,105H,10-12,43,56-74,108H2,1-9H3;4*1H/b102-90-,103-91-,104-92-;;;;/t75-,85+,89-,93-,94+,95+,96-,97+,105+,106+,107-;;;;/m1..../s1
InChIKeyMLWYUYYXIHRYFX-OLQNMREFSA-N
MW1790.05 g/mol
LogP22.35
Rot. Bonds39

About 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

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 (PubChem CID 73334712) has the molecular formula C107H130Cl4N4O11 and a molecular weight of 1790.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID73334712
Molecular FormulaC107H130Cl4N4O11
Molecular Weight1790.05 g/mol
Exact Mass1786.85
IUPAC Name2-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
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](OC(=O)CN(C)CCOc2ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc2)[C@@H]2[C@@H]3C[C@H](OC(=O)CN(C)CCOc3ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc3)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCN)CC[C@@H]23)cc1)c1ccccc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C107H126N4O11.4ClH/c1-10-90(76-31-19-13-20-32-76)102(79-37-25-16-26-38-79)82-44-50-86(51-45-82)116-66-62-109(7)72-99(113)120-89-59-60-106(5)85(69-89)70-96(121-100(114)73-110(8)63-67-117-87-52-46-83(47-53-87)103(80-39-27-17-28-40-80)91(11-2)77-33-21-14-22-34-77)105-94-57-56-93(75(4)43-58-98(112)119-65-61-108)107(94,6)97(71-95(105)106)122-101(115)74-111(9)64-68-118-88-54-48-84(49-55-88)104(81-41-29-18-30-42-81)92(12-3)78-35-23-15-24-36-78;;;;/h13-42,44-55,75,85,89,93-97,105H,10-12,43,56-74,108H2,1-9H3;4*1H/b102-90-,103-91-,104-92-;;;;/t75-,85+,89-,93-,94+,95+,96-,97+,105+,106+,107-;;;;/m1..../s1
InChIKeyMLWYUYYXIHRYFX-OLQNMREFSA-N
XLogP22.35
TPSA168.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.05
LogP ≤ 522.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-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;octyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-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 158293753
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-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 118243828
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-aminobutanoyloxy)-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 86305214
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate
CID 177070339
4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-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]oxy]-4-oxobutanoic acid
CID 112758567
benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]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
CID 155529274
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-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] decanoate
CID 53496307
hexyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(3-aminopropanoyloxy)-3,7-bis(3-aminopropoxy)-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 76901707
benzyl 2-methyl-3-[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxymethyl]propanoate
CID 11286325
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris[[2-[4-(dimethylamino)pyridin-1-ium-1-yl]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 trichloride
CID 122191678
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](OC(=O)CN(C)CCOc2ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc2)[C@@H]2[C@@H]3C[C@H](OC(=O)CN(C)CCOc3ccc(/C(=C(/CC)c4ccccc4)c4ccccc4)cc3)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCCN)CC[C@@H]23)cc1)c1ccccc1.Cl.Cl.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is MLWYUYYXIHRYFX-OLQNMREFSA-N. The full InChI is InChI=1S/C107H126N4O11.4ClH/c1-10-90(76-31-19-13-20-32-76)102(79-37-25-16-26-38-79)82-44-50-86(51-45-82)116-66-62-109(7)72-99(113)120-89-59-60-106(5)85(69-89)70-96(121-100(114)73-110(8)63-67-117-87-52-46-83(47-53-87)103(80-39-27-17-28-40-80)91(11-2)77-33-21-14-22-34-77)105-94-57-56-93(75(4)43-58-98(112)119-65-61-108)107(94,6)97(71-95(105)106)122-101(115)74-111(9)64-68-118-88-54-48-84(49-55-88)104(81-41-29-18-30-42-81)92(12-3)78-35-23-15-24-36-78;;;;/h13-42,44-55,75,85,89,93-97,105H,10-12,43,56-74,108H2,1-9H3;4*1H/b102-90-,103-91-,104-92-;;;;/t75-,85+,89-,93-,94+,95+,96-,97+,105+,106+,107-;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 1790.05 g/mol, XLogP of 22.35, 39 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73334712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).