(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C20H26O — CID 18346576

IUPAC(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O/c1-3-13-4-6-15-14(12-13)5-7-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,6,12,16-18H,3,5,7-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyNHEHTXJTSSDOAU-XSYGEPLQSA-N
MW282.43 g/mol
LogP4.67
Rot. Bonds1

About (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 18346576) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID18346576
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O/c1-3-13-4-6-15-14(12-13)5-7-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,6,12,16-18H,3,5,7-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyNHEHTXJTSSDOAU-XSYGEPLQSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 18346576) is (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NHEHTXJTSSDOAU-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H26O/c1-3-13-4-6-15-14(12-13)5-7-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,6,12,16-18H,3,5,7-11H2,1-2H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 282.43 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 18346576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).