(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C23H28O2 — CID 102345304

IUPAC(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=C3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C23H28O2/c1-23-13-12-19-18-9-7-17(25-16-4-2-3-5-16)14-15(18)6-8-20(19)21(23)10-11-22(23)24/h7,9,12,14,16,20-21H,2-6,8,10-11,13H2,1H3/t20-,21+,23+/m1/s1
InChIKeyGAWHMHUOFWXBTK-GIWBLDEGSA-N
MW336.48 g/mol
LogP5.34
Rot. Bonds2

About (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 102345304) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID102345304
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=C3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C23H28O2/c1-23-13-12-19-18-9-7-17(25-16-4-2-3-5-16)14-15(18)6-8-20(19)21(23)10-11-22(23)24/h7,9,12,14,16,20-21H,2-6,8,10-11,13H2,1H3/t20-,21+,23+/m1/s1
InChIKeyGAWHMHUOFWXBTK-GIWBLDEGSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 102345304) is (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC=C3c4ccc(OC5CCCC5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is GAWHMHUOFWXBTK-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H28O2/c1-23-13-12-19-18-9-7-17(25-16-4-2-3-5-16)14-15(18)6-8-20(19)21(23)10-11-22(23)24/h7,9,12,14,16,20-21H,2-6,8,10-11,13H2,1H3/t20-,21+,23+/m1/s1.
What are the key properties of (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 336.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 102345304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).