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

C31H40FNO6 — CID 118083791

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

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 118083791) has the molecular formula C31H40FNO6 and a molecular weight of 541.66 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 118083791
• Molecular Formula: C31H40FNO6
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: COc1cccc(OCCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)c1
• InChI: InChI=1S/C31H40FNO6/c1-19-15-25-24-10-9-20-16-21(34)11-12-28(20,2)30(24,32)26(35)18-29(25,3)31(19,37)27(36)33-13-6-14-39-23-8-5-7-22(17-23)38-4/h5,7-8,11-12,16-17,19,24-26,35,37H,6,9-10,13-15,18H2,1-4H3,(H,33,36)/t19-,24+,25+,26+,28+,29+,30+,31+/m1/s1
• InChIKey: MBEOQOMHMFGHTN-MNUMXRHSSA-N
• XLogP: 3.93
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 118083791) is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-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 (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is COc1cccc(OCCCNC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)c1.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is MBEOQOMHMFGHTN-MNUMXRHSSA-N. The full InChI is InChI=1S/C31H40FNO6/c1-19-15-25-24-10-9-20-16-21(34)11-12-28(20,2)30(24,32)26(35)18-29(25,3)31(19,37)27(36)33-13-6-14-39-23-8-5-7-22(17-23)38-4/h5,7-8,11-12,16-17,19,24-26,35,37H,6,9-10,13-15,18H2,1-4H3,(H,33,36)/t19-,24+,25+,26+,28+,29+,30+,31+/m1/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-N-[3-(3-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 118083791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).