1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone

C20H22O — CID 22808921

IUPAC1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2c3ccc4ccccc4c3CC[C@]12C
InChIInChI=1S/C20H22O/c1-13(21)18-9-10-19-17-8-7-14-5-3-4-6-15(14)16(17)11-12-20(18,19)2/h3-8,18-19H,9-12H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyCXGDGEPAFIQPTD-HSALFYBXSA-N
MW278.39 g/mol
LogP4.87
Rot. Bonds1

About 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 22808921) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID22808921
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2c3ccc4ccccc4c3CC[C@]12C
InChIInChI=1S/C20H22O/c1-13(21)18-9-10-19-17-8-7-14-5-3-4-6-15(14)16(17)11-12-20(18,19)2/h3-8,18-19H,9-12H2,1-2H3/t18-,19+,20-/m1/s1
InChIKeyCXGDGEPAFIQPTD-HSALFYBXSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 22808921) is 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2c3ccc4ccccc4c3CC[C@]12C.
What is the InChIKey of 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is CXGDGEPAFIQPTD-HSALFYBXSA-N. The full InChI is InChI=1S/C20H22O/c1-13(21)18-9-10-19-17-8-7-14-5-3-4-6-15(14)16(17)11-12-20(18,19)2/h3-8,18-19H,9-12H2,1-2H3/t18-,19+,20-/m1/s1.
What are the key properties of 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 278.39 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 22808921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).