17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol

C22H28O — CID 22958136

IUPAC17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCC1=CCC2C3C=Cc4cc(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/h6-10,14,19-21,23H,3-5,11-13H2,1-2H3
InChIKeyDMXRQZDCEGYLBK-UHFFFAOYSA-N
MW308.47 g/mol
LogP6.06
Rot. Bonds3

About 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol

17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 22958136) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
PubChem CID22958136
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESCCCCC1=CCC2C3C=Cc4cc(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/h6-10,14,19-21,23H,3-5,11-13H2,1-2H3
InChIKeyDMXRQZDCEGYLBK-UHFFFAOYSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
17-ethynyl-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-diol
CID 12960335
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-9,11,12,14,15,17-hexahydro-8H-cyclopenta[a]phenanthren-16-one
CID 57366932
17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22958127
(13S)-13,17-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 54077296
(8S,9S,13S,14S)-3-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 70558863
(8S,9S,13S,14S)-17-[(2S)-4-hydroxybutan-2-yl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 73057392
(8S,9S,13S,14S)-13-pentyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 68861135
(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70017297
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
N-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]pentanamide
CID 118501443

Frequently Asked Questions

What is the IUPAC name of 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol (CID 22958136) is 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol is CCCCC1=CCC2C3C=Cc4cc(O)ccc4C3CCC12C.
What is the InChIKey of 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DMXRQZDCEGYLBK-UHFFFAOYSA-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/h6-10,14,19-21,23H,3-5,11-13H2,1-2H3.
What are the key properties of 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 308.47 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butyl-13-methyl-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22958136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).