(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol

C20H24O2 — CID 15713345

IUPAC(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CCC3=C(CCc4cc(OC)ccc43)C1=CC[C@@H]2O
InChIInChI=1S/C20H24O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7-8,12,19,21H,3-4,6,9-11H2,1-2H3/t19-,20-/m0/s1
InChIKeyZJQGGFJSKJQCBD-PMACEKPBSA-N
MW296.41 g/mol
LogP4.28
Rot. Bonds2

About (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol

(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 15713345) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
PubChem CID15713345
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
SMILESCC[C@]12CCC3=C(CCc4cc(OC)ccc43)C1=CC[C@@H]2O
InChIInChI=1S/C20H24O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7-8,12,19,21H,3-4,6,9-11H2,1-2H3/t19-,20-/m0/s1
InChIKeyZJQGGFJSKJQCBD-PMACEKPBSA-N
XLogP4.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702
[(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
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(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
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775
(8R,9S,13S,17R)-13-ethyl-2-methoxy-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 173205600
(3aR)-3a-ethyl-8-methoxy-2,4,5,10-tetrahydrocyclopenta[a]fluoren-3-one
CID 27236272
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol (CID 15713345) is (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol is CC[C@]12CCC3=C(CCc4cc(OC)ccc43)C1=CC[C@@H]2O.
What is the InChIKey of (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ZJQGGFJSKJQCBD-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7-8,12,19,21H,3-4,6,9-11H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol?
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 296.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 15713345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).