1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C18H24O — CID 141172175

IUPAC1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=CC(=O)C=C2CCC3C4CCCC4CCC3C12
InChIInChI=1S/C18H24O/c1-11-9-14(19)10-13-6-7-16-15-4-2-3-12(15)5-8-17(16)18(11)13/h9-10,12,15-18H,2-8H2,1H3
InChIKeyWKFSXNDMJVELJB-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.29
Rot. Bonds

About 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 141172175) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID141172175
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=CC(=O)C=C2CCC3C4CCCC4CCC3C12
InChIInChI=1S/C18H24O/c1-11-9-14(19)10-13-6-7-16-15-4-2-3-12(15)5-8-17(16)18(11)13/h9-10,12,15-18H,2-8H2,1H3
InChIKeyWKFSXNDMJVELJB-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 141172175) is 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1=CC(=O)C=C2CCC3C4CCCC4CCC3C12.
What is the InChIKey of 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WKFSXNDMJVELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-11-9-14(19)10-13-6-7-16-15-4-2-3-12(15)5-8-17(16)18(11)13/h9-10,12,15-18H,2-8H2,1H3.
What are the key properties of 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 256.39 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 141172175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).