9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C29H36FNO5 — CID 15607997

IUPAC9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(CNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)cc1
InChIInChI=1S/C29H36FNO5/c1-17-13-23-22-10-7-19-14-20(32)11-12-26(19,2)28(22,30)24(33)15-27(23,3)29(17,35)25(34)31-16-18-5-8-21(36-4)9-6-18/h5-6,8-9,11-12,14,17,22-24,33,35H,7,10,13,15-16H2,1-4H3,(H,31,34)
InChIKeyPJSBDXWKMAAAMG-UHFFFAOYSA-N
MW497.61 g/mol
LogP3.66
Rot. Bonds4

About 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 15607997) has the molecular formula C29H36FNO5 and a molecular weight of 497.61 g/mol. Its IUPAC name is 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID15607997
Molecular FormulaC29H36FNO5
Molecular Weight497.61 g/mol
Exact Mass497.26
IUPAC Name9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCOc1ccc(CNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)cc1
InChIInChI=1S/C29H36FNO5/c1-17-13-23-22-10-7-19-14-20(32)11-12-26(19,2)28(22,30)24(33)15-27(23,3)29(17,35)25(34)31-16-18-5-8-21(36-4)9-6-18/h5-6,8-9,11-12,14,17,22-24,33,35H,7,10,13,15-16H2,1-4H3,(H,31,34)
InChIKeyPJSBDXWKMAAAMG-UHFFFAOYSA-N
XLogP3.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 15607997) is 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1ccc(CNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)cc1.
What is the InChIKey of 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is PJSBDXWKMAAAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO5/c1-17-13-23-22-10-7-19-14-20(32)11-12-26(19,2)28(22,30)24(33)15-27(23,3)29(17,35)25(34)31-16-18-5-8-21(36-4)9-6-18/h5-6,8-9,11-12,14,17,22-24,33,35H,7,10,13,15-16H2,1-4H3,(H,31,34).
What are the key properties of 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 497.61 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-11,17-dihydroxy-N-[(4-methoxyphenyl)methyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 15607997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).