5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine

C33H46FN — CID 139906171

IUPAC5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine
SMILESCc1ccc(CCN(C)CCCCC[C@@H]2Cc3ccccc3[C@@H]3[C@@H]2[C@@H]2CCC[C@@]2(C)C[C@@H]3F)cc1
InChIInChI=1S/C33H46FN/c1-24-14-16-25(17-15-24)18-21-35(3)20-8-4-5-11-27-22-26-10-6-7-12-28(26)32-30(34)23-33(2)19-9-13-29(33)31(27)32/h6-7,10,12,14-17,27,29-32H,4-5,8-9,11,13,18-23H2,1-3H3/t27-,29+,30+,31+,32+,33+/m1/s1
InChIKeyZYAOQYFBNAWXNE-GGCMZBLWSA-N
MW475.74 g/mol
LogP8.15
Rot. Bonds9

About 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine

5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine (PubChem CID 139906171) has the molecular formula C33H46FN and a molecular weight of 475.74 g/mol. Its IUPAC name is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine
PubChem CID139906171
Molecular FormulaC33H46FN
Molecular Weight475.74 g/mol
Exact Mass475.36
IUPAC Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine
SMILESCc1ccc(CCN(C)CCCCC[C@@H]2Cc3ccccc3[C@@H]3[C@@H]2[C@@H]2CCC[C@@]2(C)C[C@@H]3F)cc1
InChIInChI=1S/C33H46FN/c1-24-14-16-25(17-15-24)18-21-35(3)20-8-4-5-11-27-22-26-10-6-7-12-28(26)32-30(34)23-33(2)19-9-13-29(33)31(27)32/h6-7,10,12,14-17,27,29-32H,4-5,8-9,11,13,18-23H2,1-3H3/t27-,29+,30+,31+,32+,33+/m1/s1
InChIKeyZYAOQYFBNAWXNE-GGCMZBLWSA-N
XLogP8.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.74
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine?
The IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine (CID 139906171) is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine.
What is the SMILES notation for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine?
The canonical SMILES for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine is Cc1ccc(CCN(C)CCCCC[C@@H]2Cc3ccccc3[C@@H]3[C@@H]2[C@@H]2CCC[C@@]2(C)C[C@@H]3F)cc1.
What is the InChIKey of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine?
The InChIKey is ZYAOQYFBNAWXNE-GGCMZBLWSA-N. The full InChI is InChI=1S/C33H46FN/c1-24-14-16-25(17-15-24)18-21-35(3)20-8-4-5-11-27-22-26-10-6-7-12-28(26)32-30(34)23-33(2)19-9-13-29(33)31(27)32/h6-7,10,12,14-17,27,29-32H,4-5,8-9,11,13,18-23H2,1-3H3/t27-,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine?
5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine has a molecular weight of 475.74 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-N-[2-(4-methylphenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 139906171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).