3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile

C20H25NO — CID 67804104

IUPAC3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
SMILESN#CCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C20H25NO/c21-12-2-10-20-9-1-3-19(20)18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20/h5,7,13,17-19,22H,1-4,6,8-11H2/t17-,18-,19+,20-/m1/s1
InChIKeyANLFFSNXFVQTPG-YSTOQKLRSA-N
MW295.43 g/mol
LogP4.92
Rot. Bonds2

About 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile

3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile (PubChem CID 67804104) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile.

Molecular Properties

Compound Name3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
PubChem CID67804104
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile
SMILESN#CCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChIInChI=1S/C20H25NO/c21-12-2-10-20-9-1-3-19(20)18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20/h5,7,13,17-19,22H,1-4,6,8-11H2/t17-,18-,19+,20-/m1/s1
InChIKeyANLFFSNXFVQTPG-YSTOQKLRSA-N
XLogP4.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile with MolForge

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Related Compounds

(8R,9S,13R,14S)-13-(hydroxymethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53325101
(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 68861135
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
3-[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]ethynyl-dimethylsilyl]propanenitrile
CID 53323868
2-(3,16,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)acetonitrile
CID 18756011
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
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
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile?
The IUPAC name of 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile (CID 67804104) is 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile.
What is the SMILES notation for 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile?
The canonical SMILES for 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile is N#CCC[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2.
What is the InChIKey of 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile?
The InChIKey is ANLFFSNXFVQTPG-YSTOQKLRSA-N. The full InChI is InChI=1S/C20H25NO/c21-12-2-10-20-9-1-3-19(20)18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20/h5,7,13,17-19,22H,1-4,6,8-11H2/t17-,18-,19+,20-/m1/s1.
What are the key properties of 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile?
3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile has a molecular weight of 295.43 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]propanenitrile is sourced from PubChem (CID 67804104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).