13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one

C21H22O — CID 606472

IUPAC13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one
SMILESCC12CCc3c(ccc4ccccc34)C1CC1(CCC1=O)C2
InChIInChI=1S/C21H22O/c1-20-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(20)12-21(13-20)11-9-19(21)22/h2-7,18H,8-13H2,1H3
InChIKeyIXQLRGOUIQTGHL-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.02
Rot. Bonds

About 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one

13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one (PubChem CID 606472) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one
PubChem CID606472
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one
SMILESCC12CCc3c(ccc4ccccc34)C1CC1(CCC1=O)C2
InChIInChI=1S/C21H22O/c1-20-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(20)12-21(13-20)11-9-19(21)22/h2-7,18H,8-13H2,1H3
InChIKeyIXQLRGOUIQTGHL-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one?
The IUPAC name of 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one (CID 606472) is 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one.
What is the SMILES notation for 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one?
The canonical SMILES for 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one is CC12CCc3c(ccc4ccccc34)C1CC1(CCC1=O)C2.
What is the InChIKey of 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one?
The InChIKey is IXQLRGOUIQTGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-20-10-8-16-15-5-3-2-4-14(15)6-7-17(16)18(20)12-21(13-20)11-9-19(21)22/h2-7,18H,8-13H2,1H3.
What are the key properties of 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one?
13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one has a molecular weight of 290.41 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one is sourced from PubChem (CID 606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).