(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C28H29BrF2O2 — CID 90720611

IUPAC(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC(=O)CC4=CCC3C1CC[C@]21OCCC1=C(F)F
InChIInChI=1S/C28H29BrF2O2/c1-27-15-22(16-2-5-18(29)6-3-16)25-20-9-7-19(32)14-17(20)4-8-21(25)23(27)10-12-28(27)24(26(30)31)11-13-33-28/h2-6,21-23H,7-15H2,1H3/t21?,22-,23?,27+,28-/m1/s1
InChIKeyFDWWYQDSLOOVGY-IJIVQAEHSA-N
MW515.44 g/mol
LogP7.66
Rot. Bonds1

About (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 90720611) has the molecular formula C28H29BrF2O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID90720611
Molecular FormulaC28H29BrF2O2
Molecular Weight515.44 g/mol
Exact Mass514.13
IUPAC Name(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC(=O)CC4=CCC3C1CC[C@]21OCCC1=C(F)F
InChIInChI=1S/C28H29BrF2O2/c1-27-15-22(16-2-5-18(29)6-3-16)25-20-9-7-19(32)14-17(20)4-8-21(25)23(27)10-12-28(27)24(26(30)31)11-13-33-28/h2-6,21-23H,7-15H2,1H3/t21?,22-,23?,27+,28-/m1/s1
InChIKeyFDWWYQDSLOOVGY-IJIVQAEHSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 91071862
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
(5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-diene-5,2'-oxolane]-14-one
CID 91228789
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
2-[2-[(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl-(2-oxo-1,3-oxazolidin-3-yl)phosphoryl]-1,2-oxazolidin-3-one
CID 91130815
(8S,11R,13S,14S,17S)-11-(4-methoxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57258456
methoxy-[4-[(8S,11R,13S,14S)-13-methyl-3'-methylidene-3-oxospiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-11-yl]phenyl]phosphinic acid
CID 143531162
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-4',4'-dideuterio-3'-(dideuterio(113C)methylidene)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 100943679
(5R,6R,9R)-5-[2-(3,5-difluorophenyl)ethynyl]-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,16-dien-14-one
CID 91484403
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 90750330

Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 90720611) is (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is C[C@]12C[C@H](c3ccc(Br)cc3)C3=C4CCC(=O)CC4=CCC3C1CC[C@]21OCCC1=C(F)F.
What is the InChIKey of (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is FDWWYQDSLOOVGY-IJIVQAEHSA-N. The full InChI is InChI=1S/C28H29BrF2O2/c1-27-15-22(16-2-5-18(29)6-3-16)25-20-9-7-19(32)14-17(20)4-8-21(25)23(27)10-12-28(27)24(26(30)31)11-13-33-28/h2-6,21-23H,7-15H2,1H3/t21?,22-,23?,27+,28-/m1/s1.
What are the key properties of (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 515.44 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 90720611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).