17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C25H34 — CID 163249573

IUPAC17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCc1ccc(CC2CCC3C2CCC2C4CCCCC4=CCC23)cc1
InChIInChI=1S/C25H34/c1-17-6-8-18(9-7-17)16-20-11-13-23-22(20)14-15-24-21-5-3-2-4-19(21)10-12-25(23)24/h6-10,20-25H,2-5,11-16H2,1H3
InChIKeyARDXAQYNOKIRIE-UHFFFAOYSA-N
MW334.55 g/mol
LogP6.73
Rot. Bonds2

About 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 163249573) has the molecular formula C25H34 and a molecular weight of 334.55 g/mol. Its IUPAC name is 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID163249573
Molecular FormulaC25H34
Molecular Weight334.55 g/mol
Exact Mass334.27
IUPAC Name17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESCc1ccc(CC2CCC3C2CCC2C4CCCCC4=CCC23)cc1
InChIInChI=1S/C25H34/c1-17-6-8-18(9-7-17)16-20-11-13-23-22(20)14-15-24-21-5-3-2-4-19(21)10-12-25(23)24/h6-10,20-25H,2-5,11-16H2,1H3
InChIKeyARDXAQYNOKIRIE-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
2-[(4-methylphenyl)methyl]-N-propylcyclohexan-1-amine
CID 55185583
(3aR,9aR,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydrobenzo[g][2]benzothiole 2,2-dioxide
CID 99955082
1-methyl-3-[(4-methylphenyl)methyl]piperidin-4-amine
CID 82393171
[(8R,9S,10R,13R,14S)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 69251055
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
CID 12714337
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
4-benzyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 155676565
6-[(4-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63403689

Frequently Asked Questions

What is the IUPAC name of 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 163249573) is 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is Cc1ccc(CC2CCC3C2CCC2C4CCCCC4=CCC23)cc1.
What is the InChIKey of 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is ARDXAQYNOKIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34/c1-17-6-8-18(9-7-17)16-20-11-13-23-22(20)14-15-24-21-5-3-2-4-19(21)10-12-25(23)24/h6-10,20-25H,2-5,11-16H2,1H3.
What are the key properties of 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 334.55 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(4-methylphenyl)methyl]-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 163249573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).