(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol

C20H18O — CID 54247110

IUPAC(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol
SMILESC#CC1=CCC2c3ccc4cc(O)ccc4c3CC[C@]12C
InChIInChI=1S/C20H18O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,4-8,12,19,21H,9-11H2,2H3/t19?,20-/m1/s1
InChIKeyQUARXYJEUNEYRY-GFOWMXPYSA-N
MW274.36 g/mol
LogP4.54
Rot. Bonds

About (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol

(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54247110) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol
PubChem CID54247110
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol
SMILESC#CC1=CCC2c3ccc4cc(O)ccc4c3CC[C@]12C
InChIInChI=1S/C20H18O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,4-8,12,19,21H,9-11H2,2H3/t19?,20-/m1/s1
InChIKeyQUARXYJEUNEYRY-GFOWMXPYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol (CID 54247110) is (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol is C#CC1=CCC2c3ccc4cc(O)ccc4c3CC[C@]12C.
What is the InChIKey of (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QUARXYJEUNEYRY-GFOWMXPYSA-N. The full InChI is InChI=1S/C20H18O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h1,4-8,12,19,21H,9-11H2,2H3/t19?,20-/m1/s1.
What are the key properties of (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol?
(13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 274.36 g/mol, XLogP of 4.54, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-ethynyl-13-methyl-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54247110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).