(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one

C20H26O2 — CID 67362893

IUPAC(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC)CC[C@@H]43)[C@@H]1C=CC2=O
InChIInChI=1S/C20H26O2/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/h4,8-9,12,15-18H,3,5-7,10-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1
InChIKeyFJUJOTKPRWWQSU-JAYZULETSA-N
MW298.43 g/mol
LogP4.43
Rot. Bonds2

About (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 67362893) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID67362893
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC)CC[C@@H]43)[C@@H]1C=CC2=O
InChIInChI=1S/C20H26O2/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/h4,8-9,12,15-18H,3,5-7,10-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1
InChIKeyFJUJOTKPRWWQSU-JAYZULETSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one (CID 67362893) is (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one is CC[C@]12CC[C@H]3[C@@H](CC=C4C=C(OC)CC[C@@H]43)[C@@H]1C=CC2=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FJUJOTKPRWWQSU-JAYZULETSA-N. The full InChI is InChI=1S/C20H26O2/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/h4,8-9,12,15-18H,3,5-7,10-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one?
(8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 298.43 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-ethyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 67362893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).