(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

C22H28O2 — CID 25269954

IUPAC(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1
InChIInChI=1S/C22H28O2/c1-21-13-10-17-16-6-3-2-5-15(16)8-9-18(17)19(21)11-14-22(21)12-4-7-20(23)24-22/h2-3,5-6,17-19H,4,7-14H2,1H3/t17-,18-,19+,21+,22+/m1/s1
InChIKeyJFEVGYBOFUOWOA-DGYCAGFBSA-N
MW324.46 g/mol
LogP5.01
Rot. Bonds

About (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (PubChem CID 25269954) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
PubChem CID25269954
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1
InChIInChI=1S/C22H28O2/c1-21-13-10-17-16-6-3-2-5-15(16)8-9-18(17)19(21)11-14-22(21)12-4-7-20(23)24-22/h2-3,5-6,17-19H,4,7-14H2,1H3/t17-,18-,19+,21+,22+/m1/s1
InChIKeyJFEVGYBOFUOWOA-DGYCAGFBSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (CID 25269954) is (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@]21CCCC(=O)O1.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The InChIKey is JFEVGYBOFUOWOA-DGYCAGFBSA-N. The full InChI is InChI=1S/C22H28O2/c1-21-13-10-17-16-6-3-2-5-15(16)8-9-18(17)19(21)11-14-22(21)12-4-7-20(23)24-22/h2-3,5-6,17-19H,4,7-14H2,1H3/t17-,18-,19+,21+,22+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
(8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one has a molecular weight of 324.46 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is sourced from PubChem (CID 25269954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).