(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C35H48N2O2 — CID 134415868

IUPAC(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]43)cc2)CC1
InChIInChI=1S/C35H48N2O2/c1-33(2,3)16-17-35(39)15-14-31-29-12-8-25-22-27(38)11-13-28(25)32(29)30(23-34(31,35)4)24-6-9-26(10-7-24)37-20-18-36(5)19-21-37/h6-7,9-10,22,28-32,39H,8,11-15,18-21,23H2,1-5H3/t28-,29-,30+,31-,32+,34-,35+/m0/s1
InChIKeyHKNHKWNVPJNEIG-FPPIQGJOSA-N
MW528.78 g/mol
LogP6.05
Rot. Bonds2

About (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 134415868) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID134415868
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]43)cc2)CC1
InChIInChI=1S/C35H48N2O2/c1-33(2,3)16-17-35(39)15-14-31-29-12-8-25-22-27(38)11-13-28(25)32(29)30(23-34(31,35)4)24-6-9-26(10-7-24)37-20-18-36(5)19-21-37/h6-7,9-10,22,28-32,39H,8,11-15,18-21,23H2,1-5H3/t28-,29-,30+,31-,32+,34-,35+/m0/s1
InChIKeyHKNHKWNVPJNEIG-FPPIQGJOSA-N
XLogP6.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 56.05
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 (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 134415868) is (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CN1CCN(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@H]43)cc2)CC1.
What is the InChIKey of (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HKNHKWNVPJNEIG-FPPIQGJOSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-33(2,3)16-17-35(39)15-14-31-29-12-8-25-22-27(38)11-13-28(25)32(29)30(23-34(31,35)4)24-6-9-26(10-7-24)37-20-18-36(5)19-21-37/h6-7,9-10,22,28-32,39H,8,11-15,18-21,23H2,1-5H3/t28-,29-,30+,31-,32+,34-,35+/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 528.78 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 134415868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).