[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

C40H55N5O5 — CID 123321951

IUPAC[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2[C@@H](c2ccc(OCCN3CC(CNC4CC(C)(C)N(O)C(C)(C)C4)N=N3)cc2)C[C@]2(C)C(=O)CCC12
InChIInChI=1S/C40H55N5O5/c1-25(46)50-31-12-14-32-27(19-31)9-13-33-35-15-16-36(47)40(35,6)22-34(37(32)33)26-7-10-30(11-8-26)49-18-17-44-24-29(42-43-44)23-41-28-20-38(2,3)45(48)39(4,5)21-28/h7-8,10-12,14,19,28-29,33-35,37,41,48H,9,13,15-18,20-24H2,1-6H3/t29?,33?,34-,35?,37?,40+/m1/s1
InChIKeyLHOZLLDEQYUKIL-JRJGHCPUSA-N
MW685.91 g/mol
LogP6.86
Rot. Bonds9

About [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate

[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 123321951) has the molecular formula C40H55N5O5 and a molecular weight of 685.91 g/mol. Its IUPAC name is [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID123321951
Molecular FormulaC40H55N5O5
Molecular Weight685.91 g/mol
Exact Mass685.42
IUPAC Name[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2[C@@H](c2ccc(OCCN3CC(CNC4CC(C)(C)N(O)C(C)(C)C4)N=N3)cc2)C[C@]2(C)C(=O)CCC12
InChIInChI=1S/C40H55N5O5/c1-25(46)50-31-12-14-32-27(19-31)9-13-33-35-15-16-36(47)40(35,6)22-34(37(32)33)26-7-10-30(11-8-26)49-18-17-44-24-29(42-43-44)23-41-28-20-38(2,3)45(48)39(4,5)21-28/h7-8,10-12,14,19,28-29,33-35,37,41,48H,9,13,15-18,20-24H2,1-6H3/t29?,33?,34-,35?,37?,40+/m1/s1
InChIKeyLHOZLLDEQYUKIL-JRJGHCPUSA-N
XLogP6.86
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.91
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate (CID 123321951) is [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)Oc1ccc2c(c1)CCC1C2[C@@H](c2ccc(OCCN3CC(CNC4CC(C)(C)N(O)C(C)(C)C4)N=N3)cc2)C[C@]2(C)C(=O)CCC12.
What is the InChIKey of [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is LHOZLLDEQYUKIL-JRJGHCPUSA-N. The full InChI is InChI=1S/C40H55N5O5/c1-25(46)50-31-12-14-32-27(19-31)9-13-33-35-15-16-36(47)40(35,6)22-34(37(32)33)26-7-10-30(11-8-26)49-18-17-44-24-29(42-43-44)23-41-28-20-38(2,3)45(48)39(4,5)21-28/h7-8,10-12,14,19,28-29,33-35,37,41,48H,9,13,15-18,20-24H2,1-6H3/t29?,33?,34-,35?,37?,40+/m1/s1.
What are the key properties of [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate?
[(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 685.91 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S,13S)-11-[4-[2-[4-[[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]-4,5-dihydrotriazol-1-yl]ethoxy]phenyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 123321951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).