(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C21H27NO3 — CID 57208209

IUPAC(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C#N)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C21H27NO3/c1-13-11-19(3)14(10-17(13)23)4-5-16-15-6-7-20(24,12-22)18(15,2)8-9-21(16,19)25/h10,15-16,24-25H,1,4-9,11H2,2-3H3/t15-,16-,18-,19-,20+,21+/m0/s1
InChIKeyGDEWQIBBWMFPNE-NLNBCDFGSA-N
MW341.45 g/mol
LogP3.05
Rot. Bonds

About (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 57208209) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID57208209
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESC=C1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C#N)[C@@]3(C)CC[C@@]12O
InChIInChI=1S/C21H27NO3/c1-13-11-19(3)14(10-17(13)23)4-5-16-15-6-7-20(24,12-22)18(15,2)8-9-21(16,19)25/h10,15-16,24-25H,1,4-9,11H2,2-3H3/t15-,16-,18-,19-,20+,21+/m0/s1
InChIKeyGDEWQIBBWMFPNE-NLNBCDFGSA-N
XLogP3.05
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57086689
12,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 535351
(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574481
(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 57208209) is (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C#N)[C@@]3(C)CC[C@@]12O.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is GDEWQIBBWMFPNE-NLNBCDFGSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-11-19(3)14(10-17(13)23)4-5-16-15-6-7-20(24,12-22)18(15,2)8-9-21(16,19)25/h10,15-16,24-25H,1,4-9,11H2,2-3H3/t15-,16-,18-,19-,20+,21+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 341.45 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-9,17-dihydroxy-10,13-dimethyl-2-methylidene-3-oxo-6,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 57208209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).