2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium

C56H101N2O4+ — CID 134205101

IUPAC2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCNC(=O)CCC(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C56H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-42-58(6,43-30-28-26-24-22-20-18-16-14-12-10-8-2)44-41-57-53(60)35-36-54(61)62-46(3)50-33-34-51-49-32-31-47-45-48(59)37-39-55(47,4)52(49)38-40-56(50,51)5/h45-46,49-52H,7-44H2,1-6H3/p+1/t46-,49?,50+,51?,52?,55-,56+/m0/s1
InChIKeyZMSSYDRDJOYKLF-YKKAJJQPSA-O
MW866.43 g/mol
LogP14.81
Rot. Bonds34

About 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium

2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium (PubChem CID 134205101) has the molecular formula C56H101N2O4+ and a molecular weight of 866.43 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium.

Molecular Properties

Compound Name2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium
PubChem CID134205101
Molecular FormulaC56H101N2O4+
Molecular Weight866.43 g/mol
Exact Mass865.78
IUPAC Name2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCNC(=O)CCC(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C56H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-42-58(6,43-30-28-26-24-22-20-18-16-14-12-10-8-2)44-41-57-53(60)35-36-54(61)62-46(3)50-33-34-51-49-32-31-47-45-48(59)37-39-55(47,4)52(49)38-40-56(50,51)5/h45-46,49-52H,7-44H2,1-6H3/p+1/t46-,49?,50+,51?,52?,55-,56+/m0/s1
InChIKeyZMSSYDRDJOYKLF-YKKAJJQPSA-O
XLogP14.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.43
LogP ≤ 514.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium with MolForge

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Related Compounds

2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-dioctylazanium
CID 134205091
4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoic acid
CID 134217408
[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
CID 168849554
[(1S)-1-[(10S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] hypofluorite
CID 142402795
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
CID 90233650

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium?
The IUPAC name of 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium (CID 134205101) is 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium.
What is the SMILES notation for 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium?
The canonical SMILES for 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium is CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCNC(=O)CCC(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium?
The InChIKey is ZMSSYDRDJOYKLF-YKKAJJQPSA-O. The full InChI is InChI=1S/C56H100N2O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-42-58(6,43-30-28-26-24-22-20-18-16-14-12-10-8-2)44-41-57-53(60)35-36-54(61)62-46(3)50-33-34-51-49-32-31-47-45-48(59)37-39-55(47,4)52(49)38-40-56(50,51)5/h45-46,49-52H,7-44H2,1-6H3/p+1/t46-,49?,50+,51?,52?,55-,56+/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium?
2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium has a molecular weight of 866.43 g/mol, XLogP of 14.81, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4-oxobutanoyl]amino]ethyl-methyl-di(tetradecyl)azanium is sourced from PubChem (CID 134205101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).