N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C30H35FN2O6 — CID 123685811

About N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 123685811) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• PubChem CID: 123685811
• Molecular Formula: C30H35FN2O6
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCOc1nc2ccccc2o1
• InChI: InChI=1S/C30H35FN2O6/c1-17-14-21-20-9-8-18-15-19(34)10-11-27(18,2)29(20,31)24(35)16-28(21,3)30(17,37)25(36)32-12-13-38-26-33-22-6-4-5-7-23(22)39-26/h4-7,10-11,15,17,20-21,24,35,37H,8-9,12-14,16H2,1-3H3,(H,32,36)
• InChIKey: RYAUTRCEJZRODD-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The IUPAC name of N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 123685811) is N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-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 N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The canonical SMILES for N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)NCCOc1nc2ccccc2o1.

What is the InChIKey of N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

The InChIKey is RYAUTRCEJZRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-17-14-21-20-9-8-18-15-19(34)10-11-27(18,2)29(20,31)24(35)16-28(21,3)30(17,37)25(36)32-12-13-38-26-33-22-6-4-5-7-23(22)39-26/h4-7,10-11,15,17,20-21,24,35,37H,8-9,12-14,16H2,1-3H3,(H,32,36).

What are the key properties of N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?

N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzoxazol-2-yloxy)ethyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 123685811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).