17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane

C25H40 — CID 142017725

IUPAC17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane
SMILESCC.CCC(C)C1CCC2C3=CC=C4CCC=CC4(C)C3CCC21C
InChIInChI=1S/C23H34.C2H6/c1-5-16(2)19-11-12-20-18-10-9-17-8-6-7-14-22(17,3)21(18)13-15-23(19,20)4;1-2/h7,9-10,14,16,19-21H,5-6,8,11-13,15H2,1-4H3;1-2H3
InChIKeyFEUPHVWIEHSYHM-UHFFFAOYSA-N
MW340.60 g/mol
LogP7.72
Rot. Bonds2

About 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane

17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane (PubChem CID 142017725) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane.

Molecular Properties

Compound Name17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane
PubChem CID142017725
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane
SMILESCC.CCC(C)C1CCC2C3=CC=C4CCC=CC4(C)C3CCC21C
InChIInChI=1S/C23H34.C2H6/c1-5-16(2)19-11-12-20-18-10-9-17-8-6-7-14-22(17,3)21(18)13-15-23(19,20)4;1-2/h7,9-10,14,16,19-21H,5-6,8,11-13,15H2,1-4H3;1-2H3
InChIKeyFEUPHVWIEHSYHM-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane with MolForge

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Related Compounds

(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
[(3S,9S,10R,13R,14R,17R)-17-[(2S)-butan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tri(propan-2-yl)silane
CID 59761007
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(2S,6R)-6-[(9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,1,1-triol
CID 154089397
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810
(1S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 139603513
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
(9S,10R,13R,14R,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54362914
(3S,9S,10R,13R,14R,17R)-17-[(5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57378372
(9S,10R,13R,14R,17R)-17-[(2R)-1-cyclohexylpropan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69414079
(3R,9S,10R,13R,14S,17S)-3-chloro-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 125031303

Frequently Asked Questions

What is the IUPAC name of 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane?
The IUPAC name of 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane (CID 142017725) is 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane.
What is the SMILES notation for 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane?
The canonical SMILES for 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane is CC.CCC(C)C1CCC2C3=CC=C4CCC=CC4(C)C3CCC21C.
What is the InChIKey of 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane?
The InChIKey is FEUPHVWIEHSYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34.C2H6/c1-5-16(2)19-11-12-20-18-10-9-17-8-6-7-14-22(17,3)21(18)13-15-23(19,20)4;1-2/h7,9-10,14,16,19-21H,5-6,8,11-13,15H2,1-4H3;1-2H3.
What are the key properties of 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane?
17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane has a molecular weight of 340.60 g/mol, XLogP of 7.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butan-2-yl-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene;ethane is sourced from PubChem (CID 142017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).