(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C36H46N2O3 — CID 129304706

IUPAC(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)N1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C36H46N2O3/c1-24(39)37-18-20-38(21-19-37)27-9-6-25(7-10-27)31-23-35(5)32(14-15-36(35,41)17-16-34(2,3)4)30-12-8-26-22-28(40)11-13-29(26)33(30)31/h6-7,9-10,22,30-32,41H,8,11-15,18-21,23H2,1-5H3/t30-,31+,32-,35-,36+/m0/s1
InChIKeyFGYWLKRYNSJELE-SSYXQGICSA-N
MW554.78 g/mol
LogP6.04
Rot. Bonds2

About (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304706) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304706
Molecular FormulaC36H46N2O3
Molecular Weight554.78 g/mol
Exact Mass554.35
IUPAC Name(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)N1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C36H46N2O3/c1-24(39)37-18-20-38(21-19-37)27-9-6-25(7-10-27)31-23-35(5)32(14-15-36(35,41)17-16-34(2,3)4)30-12-8-26-22-28(40)11-13-29(26)33(30)31/h6-7,9-10,22,30-32,41H,8,11-15,18-21,23H2,1-5H3/t30-,31+,32-,35-,36+/m0/s1
InChIKeyFGYWLKRYNSJELE-SSYXQGICSA-N
XLogP6.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304706) is (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)N1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is FGYWLKRYNSJELE-SSYXQGICSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-24(39)37-18-20-38(21-19-37)27-9-6-25(7-10-27)31-23-35(5)32(14-15-36(35,41)17-16-34(2,3)4)30-12-8-26-22-28(40)11-13-29(26)33(30)31/h6-7,9-10,22,30-32,41H,8,11-15,18-21,23H2,1-5H3/t30-,31+,32-,35-,36+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 554.78 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-[4-(4-acetylpiperazin-1-yl)phenyl]-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).