(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene

C22H26O — CID 101362702

IUPAC(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
SMILESC=CC1CC=C2C3=C(CC[C@@]21CC)c1ccc(OC)cc1CC3
InChIInChI=1S/C22H26O/c1-4-16-7-11-21-20-9-6-15-14-17(23-3)8-10-18(15)19(20)12-13-22(16,21)5-2/h4,8,10-11,14,16H,1,5-7,9,12-13H2,2-3H3/t16?,22-/m1/s1
InChIKeyZKWGXAPPAWQLAP-VXNXSFHZSA-N
MW306.45 g/mol
LogP5.72
Rot. Bonds3

About (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene

(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene (PubChem CID 101362702) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
PubChem CID101362702
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
SMILESC=CC1CC=C2C3=C(CC[C@@]21CC)c1ccc(OC)cc1CC3
InChIInChI=1S/C22H26O/c1-4-16-7-11-21-20-9-6-15-14-17(23-3)8-10-18(15)19(20)12-13-22(16,21)5-2/h4,8,10-11,14,16H,1,5-7,9,12-13H2,2-3H3/t16?,22-/m1/s1
InChIKeyZKWGXAPPAWQLAP-VXNXSFHZSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1256888
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
(13R)-13-ethyl-3-methoxy-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 40572070
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
(13S)-3-methoxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 1259524
(1S,13S)-6-methoxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadeca-4(9),5,7,10-tetraen-16-one
CID 177481448
(3aR)-3a-ethyl-8-methoxy-2,4,5,10-tetrahydrocyclopenta[a]fluoren-3-one
CID 27236272
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
7-methoxy-3,4,9,10-tetrahydro-2H-phenanthren-1-one
CID 615098
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915

Frequently Asked Questions

What is the IUPAC name of (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene?
The IUPAC name of (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene (CID 101362702) is (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene is C=CC1CC=C2C3=C(CC[C@@]21CC)c1ccc(OC)cc1CC3.
What is the InChIKey of (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene?
The InChIKey is ZKWGXAPPAWQLAP-VXNXSFHZSA-N. The full InChI is InChI=1S/C22H26O/c1-4-16-7-11-21-20-9-6-15-14-17(23-3)8-10-18(15)19(20)12-13-22(16,21)5-2/h4,8,10-11,14,16H,1,5-7,9,12-13H2,2-3H3/t16?,22-/m1/s1.
What are the key properties of (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene?
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene has a molecular weight of 306.45 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 101362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).