6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one

C17H18O — CID 598547

IUPAC6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one
SMILESO=C1C=C2c3ccccc3CCC2C2CCCC12
InChIInChI=1S/C17H18O/c18-17-10-16-12-5-2-1-4-11(12)8-9-14(16)13-6-3-7-15(13)17/h1-2,4-5,10,13-15H,3,6-9H2
InChIKeyMRLQHOMBBNGFKE-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.63
Rot. Bonds

About 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one

6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one (PubChem CID 598547) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

Compound Name6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one
PubChem CID598547
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one
SMILESO=C1C=C2c3ccccc3CCC2C2CCCC12
InChIInChI=1S/C17H18O/c18-17-10-16-12-5-2-1-4-11(12)8-9-14(16)13-6-3-7-15(13)17/h1-2,4-5,10,13-15H,3,6-9H2
InChIKeyMRLQHOMBBNGFKE-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one?
The IUPAC name of 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one (CID 598547) is 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one.
What is the SMILES notation for 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one?
The canonical SMILES for 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one is O=C1C=C2c3ccccc3CCC2C2CCCC12.
What is the InChIKey of 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one?
The InChIKey is MRLQHOMBBNGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c18-17-10-16-12-5-2-1-4-11(12)8-9-14(16)13-6-3-7-15(13)17/h1-2,4-5,10,13-15H,3,6-9H2.
What are the key properties of 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one?
6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 238.33 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,13,14,15,16,17-octahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 598547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).