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

C44H77N2O4+ — CID 134205091

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-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)CCC(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C44H76N2O4/c1-7-9-11-13-15-17-30-46(6,31-18-16-14-12-10-8-2)32-29-45-41(48)23-24-42(49)50-34(3)38-21-22-39-37-20-19-35-33-36(47)25-27-43(35,4)40(37)26-28-44(38,39)5/h33-34,37-40H,7-32H2,1-6H3/p+1/t34-,37?,38+,39?,40?,43-,44+/m0/s1
InChIKeyFUYLOUQQZNLSAE-JXGGBDQSSA-O
MW698.11 g/mol
LogP10.13
Rot. Bonds22

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-dioctylazanium

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 (PubChem CID 134205091) has the molecular formula C44H77N2O4+ and a molecular weight of 698.11 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-dioctylazanium.

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-dioctylazanium
PubChem CID134205091
Molecular FormulaC44H77N2O4+
Molecular Weight698.11 g/mol
Exact Mass697.59
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-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)CCC(=O)O[C@@H](C)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C44H76N2O4/c1-7-9-11-13-15-17-30-46(6,31-18-16-14-12-10-8-2)32-29-45-41(48)23-24-42(49)50-34(3)38-21-22-39-37-20-19-35-33-36(47)25-27-43(35,4)40(37)26-28-44(38,39)5/h33-34,37-40H,7-32H2,1-6H3/p+1/t34-,37?,38+,39?,40?,43-,44+/m0/s1
InChIKeyFUYLOUQQZNLSAE-JXGGBDQSSA-O
XLogP10.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.11
LogP ≤ 510.13
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-dioctylazanium 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-di(tetradecyl)azanium
CID 134205101
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-dioctylazanium?
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-dioctylazanium (CID 134205091) 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-dioctylazanium.
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-dioctylazanium?
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-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)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-dioctylazanium?
The InChIKey is FUYLOUQQZNLSAE-JXGGBDQSSA-O. The full InChI is InChI=1S/C44H76N2O4/c1-7-9-11-13-15-17-30-46(6,31-18-16-14-12-10-8-2)32-29-45-41(48)23-24-42(49)50-34(3)38-21-22-39-37-20-19-35-33-36(47)25-27-43(35,4)40(37)26-28-44(38,39)5/h33-34,37-40H,7-32H2,1-6H3/p+1/t34-,37?,38+,39?,40?,43-,44+/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-dioctylazanium?
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 has a molecular weight of 698.11 g/mol, XLogP of 10.13, 22 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-dioctylazanium is sourced from PubChem (CID 134205091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).