(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

C22H26O — CID 59976978

IUPAC(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCC#CC1=CCC2C3CCC4=CC(=O)CCC4=C3CC[C@]12C
InChIInChI=1S/C22H26O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h7,14,20-21H,3,6,8-13H2,1-2H3/t20?,21?,22-/m1/s1
InChIKeyFEZNYSFCBMFCIO-LZBANZJXSA-N
MW306.45 g/mol
LogP5.14
Rot. Bonds

About (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 59976978) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID59976978
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCCC#CC1=CCC2C3CCC4=CC(=O)CCC4=C3CC[C@]12C
InChIInChI=1S/C22H26O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h7,14,20-21H,3,6,8-13H2,1-2H3/t20?,21?,22-/m1/s1
InChIKeyFEZNYSFCBMFCIO-LZBANZJXSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
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-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 59976978) is (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is CCC#CC1=CCC2C3CCC4=CC(=O)CCC4=C3CC[C@]12C.
What is the InChIKey of (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FEZNYSFCBMFCIO-LZBANZJXSA-N. The full InChI is InChI=1S/C22H26O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h7,14,20-21H,3,6,8-13H2,1-2H3/t20?,21?,22-/m1/s1.
What are the key properties of (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 306.45 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59976978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).