(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

C26H28FNO2 — CID 71032182

IUPAC(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESC[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1
InChIInChI=1S/C26H28FNO2/c1-25-12-10-20-19-7-4-17(15-28)24(27)22(19)9-8-21(20)23(25)11-13-26(25,30)14-16-2-5-18(29)6-3-16/h2-7,20-21,23,29-30H,8-14H2,1H3/t20?,21?,23?,25-,26+/m0/s1
InChIKeyORVCZSMEUDLQIQ-IDCXVEBQSA-N
MW405.51 g/mol
LogP5.23
Rot. Bonds2

About (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile

(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (PubChem CID 71032182) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.

Molecular Properties

Compound Name(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
PubChem CID71032182
Molecular FormulaC26H28FNO2
Molecular Weight405.51 g/mol
Exact Mass405.21
IUPAC Name(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
SMILESC[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1
InChIInChI=1S/C26H28FNO2/c1-25-12-10-20-19-7-4-17(15-28)24(27)22(19)9-8-21(20)23(25)11-13-26(25,30)14-16-2-5-18(29)6-3-16/h2-7,20-21,23,29-30H,8-14H2,1H3/t20?,21?,23?,25-,26+/m0/s1
InChIKeyORVCZSMEUDLQIQ-IDCXVEBQSA-N
XLogP5.23
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile with MolForge

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Related Compounds

(13S,17R)-4-chloro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032233
(13S,17R)-17-hydroxy-4,13-dimethyl-17-(pyridin-4-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032167
(13S,17R)-17-hydroxy-17-[(1-hydroxy-2-methyl-2H-pyridin-4-yl)methyl]-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 118889285
(8R,9S,13S,14S,17R)-13-methyl-17-[[4-(trifluoromethyl)phenyl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769803
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
(8R,9R,13S,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 124555424
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 53461753
(8R,9S,13S,14S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 21114721
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
(13S,17R)-17-[(4-tert-butylphenyl)methyl]-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10138691
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 58650868

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The IUPAC name of (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile (CID 71032182) is (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile.
What is the SMILES notation for (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The canonical SMILES for (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is C[C@]12CCC3c4ccc(C#N)c(F)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1.
What is the InChIKey of (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
The InChIKey is ORVCZSMEUDLQIQ-IDCXVEBQSA-N. The full InChI is InChI=1S/C26H28FNO2/c1-25-12-10-20-19-7-4-17(15-28)24(27)22(19)9-8-21(20)23(25)11-13-26(25,30)14-16-2-5-18(29)6-3-16/h2-7,20-21,23,29-30H,8-14H2,1H3/t20?,21?,23?,25-,26+/m0/s1.
What are the key properties of (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile?
(13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-4-fluoro-17-hydroxy-17-[(4-hydroxyphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile is sourced from PubChem (CID 71032182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).