[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate

C35H46FNO2 — CID 155130728

IUPAC[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
SMILESCC12CCC3C(CCC4CC(OC(=O)Nc5ccccc5)CCC43C)C1CCC2CCCc1ccc(F)cc1
InChIInChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38)
InChIKeyIUYNWGDNWYQGEM-UHFFFAOYSA-N
MW531.76 g/mol
LogP9.42
Rot. Bonds6

About [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate

[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate (PubChem CID 155130728) has the molecular formula C35H46FNO2 and a molecular weight of 531.76 g/mol. Its IUPAC name is [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
PubChem CID155130728
Molecular FormulaC35H46FNO2
Molecular Weight531.76 g/mol
Exact Mass531.35
IUPAC Name[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate
SMILESCC12CCC3C(CCC4CC(OC(=O)Nc5ccccc5)CCC43C)C1CCC2CCCc1ccc(F)cc1
InChIInChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38)
InChIKeyIUYNWGDNWYQGEM-UHFFFAOYSA-N
XLogP9.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The IUPAC name of [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate (CID 155130728) is [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate.
What is the SMILES notation for [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The canonical SMILES for [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate is CC12CCC3C(CCC4CC(OC(=O)Nc5ccccc5)CCC43C)C1CCC2CCCc1ccc(F)cc1.
What is the InChIKey of [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
The InChIKey is IUYNWGDNWYQGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO2/c1-34-22-20-32-30(31(34)18-14-25(34)8-6-7-24-11-15-27(36)16-12-24)17-13-26-23-29(19-21-35(26,32)2)39-33(38)37-28-9-4-3-5-10-28/h3-5,9-12,15-16,25-26,29-32H,6-8,13-14,17-23H2,1-2H3,(H,37,38).
What are the key properties of [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate?
[17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate has a molecular weight of 531.76 g/mol, XLogP of 9.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[3-(4-fluorophenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-phenylcarbamate is sourced from PubChem (CID 155130728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).