(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C24H32O3 — CID 59403711

IUPAC(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@H]1CCC2C3CC(=O)c4cc(OC5CCCCO5)ccc4C3CC[C@@]21C
InChIInChI=1S/C24H32O3/c1-15-6-9-21-19-14-22(25)20-13-16(27-23-5-3-4-12-26-23)7-8-17(20)18(19)10-11-24(15,21)2/h7-8,13,15,18-19,21,23H,3-6,9-12,14H2,1-2H3/t15-,18?,19?,21?,23?,24+/m0/s1
InChIKeyWQGIIQROXIZAOS-ZBFDPRCXSA-N
MW368.52 g/mol
LogP5.72
Rot. Bonds2

About (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 59403711) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID59403711
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@H]1CCC2C3CC(=O)c4cc(OC5CCCCO5)ccc4C3CC[C@@]21C
InChIInChI=1S/C24H32O3/c1-15-6-9-21-19-14-22(25)20-13-16(27-23-5-3-4-12-26-23)7-8-17(20)18(19)10-11-24(15,21)2/h7-8,13,15,18-19,21,23H,3-6,9-12,14H2,1-2H3/t15-,18?,19?,21?,23?,24+/m0/s1
InChIKeyWQGIIQROXIZAOS-ZBFDPRCXSA-N
XLogP5.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

7-(bromomethyl)-13-methyl-3,17-bis(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 118447780
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
(8R,9S,13S,14S,17S)-3,17-bis(2-methoxypropan-2-yloxy)-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11327890
(7S,8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-7-prop-2-enyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10696544
(13S,17S)-13-methyl-3,17-bis(oxan-2-yloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 59725640
(13S)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53380947
(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90673675
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
(6R,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2S)-oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-ol
CID 95162639
[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 54057854

Frequently Asked Questions

What is the IUPAC name of (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 59403711) is (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is C[C@H]1CCC2C3CC(=O)c4cc(OC5CCCCO5)ccc4C3CC[C@@]21C.
What is the InChIKey of (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is WQGIIQROXIZAOS-ZBFDPRCXSA-N. The full InChI is InChI=1S/C24H32O3/c1-15-6-9-21-19-14-22(25)20-13-16(27-23-5-3-4-12-26-23)7-8-17(20)18(19)10-11-24(15,21)2/h7-8,13,15,18-19,21,23H,3-6,9-12,14H2,1-2H3/t15-,18?,19?,21?,23?,24+/m0/s1.
What are the key properties of (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 368.52 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-13,17-dimethyl-3-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 59403711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).