N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide

C41H50FNO3 — CID 23519618

IUPACN-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide
SMILESCCCCCN(CCCCC1Cc2cc(OCc3ccccc3)ccc2C2C1C1CCC(=O)[C@@]1(C)C[C@@H]2F)C(=O)c1ccccc1
InChIInChI=1S/C41H50FNO3/c1-3-4-12-23-43(40(45)30-16-9-6-10-17-30)24-13-11-18-31-25-32-26-33(46-28-29-14-7-5-8-15-29)19-20-34(32)39-36(42)27-41(2)35(38(31)39)21-22-37(41)44/h5-10,14-17,19-20,26,31,35-36,38-39H,3-4,11-13,18,21-25,27-28H2,1-2H3/t31?,35?,36-,38?,39?,41-/m0/s1
InChIKeyOOMFDMHDDIMZQI-ZXWFSNJJSA-N
MW623.85 g/mol
LogP9.37
Rot. Bonds13

About N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide

N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide (PubChem CID 23519618) has the molecular formula C41H50FNO3 and a molecular weight of 623.85 g/mol. Its IUPAC name is N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide.

Molecular Properties

Compound NameN-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide
PubChem CID23519618
Molecular FormulaC41H50FNO3
Molecular Weight623.85 g/mol
Exact Mass623.38
IUPAC NameN-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide
SMILESCCCCCN(CCCCC1Cc2cc(OCc3ccccc3)ccc2C2C1C1CCC(=O)[C@@]1(C)C[C@@H]2F)C(=O)c1ccccc1
InChIInChI=1S/C41H50FNO3/c1-3-4-12-23-43(40(45)30-16-9-6-10-17-30)24-13-11-18-31-25-32-26-33(46-28-29-14-7-5-8-15-29)19-20-34(32)39-36(42)27-41(2)35(38(31)39)21-22-37(41)44/h5-10,14-17,19-20,26,31,35-36,38-39H,3-4,11-13,18,21-25,27-28H2,1-2H3/t31?,35?,36-,38?,39?,41-/m0/s1
InChIKeyOOMFDMHDDIMZQI-ZXWFSNJJSA-N
XLogP9.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide?
The IUPAC name of N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide (CID 23519618) is N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide.
What is the SMILES notation for N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide?
The canonical SMILES for N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide is CCCCCN(CCCCC1Cc2cc(OCc3ccccc3)ccc2C2C1C1CCC(=O)[C@@]1(C)C[C@@H]2F)C(=O)c1ccccc1.
What is the InChIKey of N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide?
The InChIKey is OOMFDMHDDIMZQI-ZXWFSNJJSA-N. The full InChI is InChI=1S/C41H50FNO3/c1-3-4-12-23-43(40(45)30-16-9-6-10-17-30)24-13-11-18-31-25-32-26-33(46-28-29-14-7-5-8-15-29)19-20-34(32)39-36(42)27-41(2)35(38(31)39)21-22-37(41)44/h5-10,14-17,19-20,26,31,35-36,38-39H,3-4,11-13,18,21-25,27-28H2,1-2H3/t31?,35?,36-,38?,39?,41-/m0/s1.
What are the key properties of N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide?
N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide has a molecular weight of 623.85 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7R,11S,13S)-11-fluoro-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]butyl]-N-pentylbenzamide is sourced from PubChem (CID 23519618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).