(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C22H33NO2 — CID 166437274

IUPAC(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)CC[C@@H]32)C1
InChIInChI=1S/C22H33NO2/c1-21-10-8-17(25-14-24-3)12-15(21)4-6-18-19-7-5-16(13-23)22(19,2)11-9-20(18)21/h4,16-20H,5-12,14H2,1-3H3/t16?,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyUAVZYGHXBZXPCV-TZBVDRNTSA-N
MW343.51 g/mol
LogP5.08
Rot. Bonds3

About (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 166437274) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

Compound Name(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
PubChem CID166437274
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
SMILESCOCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)CC[C@@H]32)C1
InChIInChI=1S/C22H33NO2/c1-21-10-8-17(25-14-24-3)12-15(21)4-6-18-19-7-5-16(13-23)22(19,2)11-9-20(18)21/h4,16-20H,5-12,14H2,1-3H3/t16?,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyUAVZYGHXBZXPCV-TZBVDRNTSA-N
XLogP5.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The IUPAC name of (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 166437274) is (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.
What is the SMILES notation for (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The canonical SMILES for (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is COCO[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C#N)CC[C@@H]32)C1.
What is the InChIKey of (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
The InChIKey is UAVZYGHXBZXPCV-TZBVDRNTSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21-10-8-17(25-14-24-3)12-15(21)4-6-18-19-7-5-16(13-23)22(19,2)11-9-20(18)21/h4,16-20H,5-12,14H2,1-3H3/t16?,17-,18+,19+,20+,21+,22-/m1/s1.
What are the key properties of (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?
(3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 343.51 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 166437274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).