2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium

C37H65N2O4+ — CID 10212015

IUPAC2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H64N2O4/c1-26(2)9-8-10-27(3)31-13-14-32-30-12-11-28-25-29(17-19-36(28,4)33(30)18-20-37(31,32)5)43-35(42)16-15-34(41)38-21-22-39(6,7)23-24-40/h11,26-27,29-33,40H,8-10,12-25H2,1-7H3/p+1/t27-,29+,30?,31?,32?,33?,36+,37-/m1/s1
InChIKeyKNNAOHFMCGHYLX-XPSYZHDVSA-O
MW601.94 g/mol
LogP6.90
Rot. Bonds14

About 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium

2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 10212015) has the molecular formula C37H65N2O4+ and a molecular weight of 601.94 g/mol. Its IUPAC name is 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID10212015
Molecular FormulaC37H65N2O4+
Molecular Weight601.94 g/mol
Exact Mass601.49
IUPAC Name2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCO)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H64N2O4/c1-26(2)9-8-10-27(3)31-13-14-32-30-12-11-28-25-29(17-19-36(28,4)33(30)18-20-37(31,32)5)43-35(42)16-15-34(41)38-21-22-39(6,7)23-24-40/h11,26-27,29-33,40H,8-10,12-25H2,1-7H3/p+1/t27-,29+,30?,31?,32?,33?,36+,37-/m1/s1
InChIKeyKNNAOHFMCGHYLX-XPSYZHDVSA-O
XLogP6.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.94
LogP ≤ 56.90
H-Bond Donors ≤ 52
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 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium with MolForge

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Related Compounds

1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
2-[[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 18-hydroxyoctadecanoate
CID 125121464
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-ethyl-dimethylazanium;2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-(2-hydroxyethyl)-dimethylazanium;2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-(3-hydroxypropyl)-dimethylazanium;2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethylazanium;dibromide;diiodide
CID 158541726
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-ethyl-dimethylazanium;hydroiodide
CID 159737418
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl-trimethylazanium;hydroiodide
CID 160838804
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[2-(4,5-dihydro-1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
CID 71107937
[(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 11944755
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 11885796

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium (CID 10212015) is 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCO)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is KNNAOHFMCGHYLX-XPSYZHDVSA-O. The full InChI is InChI=1S/C37H64N2O4/c1-26(2)9-8-10-27(3)31-13-14-32-30-12-11-28-25-29(17-19-36(28,4)33(30)18-20-37(31,32)5)43-35(42)16-15-34(41)38-21-22-39(6,7)23-24-40/h11,26-27,29-33,40H,8-10,12-25H2,1-7H3/p+1/t27-,29+,30?,31?,32?,33?,36+,37-/m1/s1.
What are the key properties of 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium?
2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 601.94 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 10212015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).