(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

C22H31NO3 — CID 10970363

IUPAC(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#N)OCCO3
InChIInChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyVRSHJJXUDZAQKD-CEGNMAFCSA-N
MW357.49 g/mol
LogP3.95
Rot. Bonds

About (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (PubChem CID 10970363) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.

Molecular Properties

Compound Name(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
PubChem CID10970363
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#N)OCCO3
InChIInChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyVRSHJJXUDZAQKD-CEGNMAFCSA-N
XLogP3.95
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The IUPAC name of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile (CID 10970363) is (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile.
What is the SMILES notation for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The canonical SMILES for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#N)OCCO3.
What is the InChIKey of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
The InChIKey is VRSHJJXUDZAQKD-CEGNMAFCSA-N. The full InChI is InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile?
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile has a molecular weight of 357.49 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile is sourced from PubChem (CID 10970363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).