(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol

C22H28O — CID 22958151

IUPAC(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCCC/C=C1/CCC2C3=CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C22H28O/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/h5,8-10,14,19,21,23H,3-4,6-7,11-13H2,1-2H3/b16-5-
InChIKeyROFYUYZEURXQCV-BNCCVWRVSA-N
MW308.47 g/mol
LogP5.89
Rot. Bonds2

About (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol

(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 22958151) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID22958151
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCCC/C=C1/CCC2C3=CCc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C22H28O/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/h5,8-10,14,19,21,23H,3-4,6-7,11-13H2,1-2H3/b16-5-
InChIKeyROFYUYZEURXQCV-BNCCVWRVSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958329
(9S,13S,14S,16R,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 11346702
13-methyl-17-pent-1-en-2-yl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 18459206
bis((9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one);bis((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
CID 173299598
(9S,13S,14S)-17-but-2-ynyl-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
CID 91371013
17-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 22950899
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968

Frequently Asked Questions

What is the IUPAC name of (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 22958151) is (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol is CCC/C=C1/CCC2C3=CCc4cc(O)ccc4C3CCC12C.
What is the InChIKey of (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ROFYUYZEURXQCV-BNCCVWRVSA-N. The full InChI is InChI=1S/C22H28O/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/h5,8-10,14,19,21,23H,3-4,6-7,11-13H2,1-2H3/b16-5-.
What are the key properties of (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol?
(17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 308.47 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-17-butylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22958151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).