(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C35H32FN5O2 — CID 6712078

IUPAC(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-n6c(C)nc7cc8ccccc8cc76)n5)ccc4C3CCC21C
InChIInChI=1S/C35H32FN5O2/c1-4-35(42)16-14-28-27-11-9-23-17-24(10-12-25(23)26(27)13-15-34(28,35)3)43-33-39-31(36)38-32(40-33)41-20(2)37-29-18-21-7-5-6-8-22(21)19-30(29)41/h1,5-8,10,12,17-19,26-28,42H,9,11,13-16H2,2-3H3/t26?,27?,28?,34?,35-/m0/s1
InChIKeyWIRGWEFZSGNXMT-FFXZDGJDSA-N
MW573.67 g/mol
LogP6.82
Rot. Bonds3

About (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 6712078) has the molecular formula C35H32FN5O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID6712078
Molecular FormulaC35H32FN5O2
Molecular Weight573.67 g/mol
Exact Mass573.25
IUPAC Name(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-n6c(C)nc7cc8ccccc8cc76)n5)ccc4C3CCC21C
InChIInChI=1S/C35H32FN5O2/c1-4-35(42)16-14-28-27-11-9-23-17-24(10-12-25(23)26(27)13-15-34(28,35)3)43-33-39-31(36)38-32(40-33)41-20(2)37-29-18-21-7-5-6-8-22(21)19-30(29)41/h1,5-8,10,12,17-19,26-28,42H,9,11,13-16H2,2-3H3/t26?,27?,28?,34?,35-/m0/s1
InChIKeyWIRGWEFZSGNXMT-FFXZDGJDSA-N
XLogP6.82
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 6712078) is (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C#C[C@]1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-n6c(C)nc7cc8ccccc8cc76)n5)ccc4C3CCC21C.
What is the InChIKey of (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is WIRGWEFZSGNXMT-FFXZDGJDSA-N. The full InChI is InChI=1S/C35H32FN5O2/c1-4-35(42)16-14-28-27-11-9-23-17-24(10-12-25(23)26(27)13-15-34(28,35)3)43-33-39-31(36)38-32(40-33)41-20(2)37-29-18-21-7-5-6-8-22(21)19-30(29)41/h1,5-8,10,12,17-19,26-28,42H,9,11,13-16H2,2-3H3/t26?,27?,28?,34?,35-/m0/s1.
What are the key properties of (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 573.67 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 6712078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).