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

C22H29NO2 — CID 11872704

IUPAC(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#N)=CC[C@H]12)OCCO3
InChIInChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyUUOPVYRGTRIXRT-QSUVIHHLSA-N
MW339.48 g/mol
LogP4.75
Rot. Bonds

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

(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (PubChem CID 11872704) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.

Molecular Properties

Compound Name(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
PubChem CID11872704
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#N)=CC[C@H]12)OCCO3
InChIInChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1
InChIKeyUUOPVYRGTRIXRT-QSUVIHHLSA-N
XLogP4.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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 3782755
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
CID 11872269
CID 11872269
CID 40544151
CID 40544151
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
CID 22799609
CID 22799609
(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 141405550
[(3R,8R,9S,10R,13S,14S)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875258
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile (CID 11872704) is (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile.
What is the SMILES notation for (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The canonical SMILES for (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is C[C@]12CCC3(CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(C#N)=CC[C@H]12)OCCO3.
What is the InChIKey of (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
The InChIKey is UUOPVYRGTRIXRT-QSUVIHHLSA-N. The full InChI is InChI=1S/C22H29NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3-4,17-19H,5-13H2,1-2H3/t17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile?
(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile is sourced from PubChem (CID 11872704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).