(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

C26H28ClNO2 — CID 71032233

IUPAC(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
SMILESC[C@]12CCC3c4ccc(C#N)c(Cl)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1
InChIInChI=1S/C26H28ClNO2/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
InChIKeyGZMZETFMUWHQIS-IDCXVEBQSA-N
MW421.97 g/mol
LogP5.75
Rot. Bonds2

About (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

(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 (PubChem CID 71032233) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71032233
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name(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
SMILESC[C@]12CCC3c4ccc(C#N)c(Cl)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1
InChIInChI=1S/C26H28ClNO2/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
InChIKeyGZMZETFMUWHQIS-IDCXVEBQSA-N
XLogP5.75
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3c4ccc(C#N)c(Cl)c4CCC3C1CC[C@@]2(O)Cc1ccc(O)cc1.
What is the InChIKey of (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?
The InChIKey is GZMZETFMUWHQIS-IDCXVEBQSA-N. The full InChI is InChI=1S/C26H28ClNO2/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-chloro-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-chloro-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 421.97 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71032233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).