ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate

C22H30O2 — CID 141003439

IUPACethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2=CCCC[C@]2(C)C2=C1C1=CCC[C@@]1(C)CC2
InChIInChI=1S/C22H30O2/c1-4-24-20(23)16-14-15-8-5-6-12-22(15,3)18-10-13-21(2)11-7-9-17(21)19(16)18/h8-9,16H,4-7,10-14H2,1-3H3/t16-,21+,22+/m1/s1
InChIKeyDSJLSXHVBCDGQA-XGRCMKMKSA-N
MW326.48 g/mol
LogP5.50
Rot. Bonds2

About ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate

ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate (PubChem CID 141003439) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate
PubChem CID141003439
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Nameethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate
SMILESCCOC(=O)[C@@H]1CC2=CCCC[C@]2(C)C2=C1C1=CCC[C@@]1(C)CC2
InChIInChI=1S/C22H30O2/c1-4-24-20(23)16-14-15-8-5-6-12-22(15,3)18-10-13-21(2)11-7-9-17(21)19(16)18/h8-9,16H,4-7,10-14H2,1-3H3/t16-,21+,22+/m1/s1
InChIKeyDSJLSXHVBCDGQA-XGRCMKMKSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate?
The IUPAC name of ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate (CID 141003439) is ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate.
What is the SMILES notation for ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate?
The canonical SMILES for ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate is CCOC(=O)[C@@H]1CC2=CCCC[C@]2(C)C2=C1C1=CCC[C@@]1(C)CC2.
What is the InChIKey of ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate?
The InChIKey is DSJLSXHVBCDGQA-XGRCMKMKSA-N. The full InChI is InChI=1S/C22H30O2/c1-4-24-20(23)16-14-15-8-5-6-12-22(15,3)18-10-13-21(2)11-7-9-17(21)19(16)18/h8-9,16H,4-7,10-14H2,1-3H3/t16-,21+,22+/m1/s1.
What are the key properties of ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate?
ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,10S,13S)-10,13-dimethyl-2,3,6,7,11,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7-carboxylate is sourced from PubChem (CID 141003439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).