(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C23H28O3 — CID 15307277

IUPAC(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=C3c4ccc(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C23H28O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,11,14,19-20,22H,2-5,7,9-10,12-13H2,1H3/t19-,20+,22?,23+/m1/s1
InChIKeyCQEFNMKQPFTYTJ-CLFIICFLSA-N
MW352.47 g/mol
LogP4.93
Rot. Bonds2

About (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 15307277) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID15307277
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC=C3c4ccc(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C23H28O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,11,14,19-20,22H,2-5,7,9-10,12-13H2,1H3/t19-,20+,22?,23+/m1/s1
InChIKeyCQEFNMKQPFTYTJ-CLFIICFLSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102345304
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
6-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
CID 129395002
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
methyl (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate
CID 91156967
2-(3,4-dimethylphenoxy)oxane
CID 10987441
(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 125035708
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
2-[[(8R,9S,13S,14S,17S)-13-methyl-3-(oxan-2-yloxy)-17-pent-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane
CID 10744192
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22941810
2-[[9-ethynyl-7-(oxan-2-yloxy)-9H-fluoren-2-yl]oxy]oxane
CID 59600964

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 15307277) is (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC=C3c4ccc(OC5CCCCO5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CQEFNMKQPFTYTJ-CLFIICFLSA-N. The full InChI is InChI=1S/C23H28O3/c1-23-12-11-18-17-8-6-16(26-22-4-2-3-13-25-22)14-15(17)5-7-19(18)20(23)9-10-21(23)24/h6,8,11,14,19-20,22H,2-5,7,9-10,12-13H2,1H3/t19-,20+,22?,23+/m1/s1.
What are the key properties of (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 352.47 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).