methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate

C32H40FNO7 — CID 91758763

About methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate

methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate (PubChem CID 91758763) has the molecular formula C32H40FNO7 and a molecular weight of 569.67 g/mol. Its IUPAC name is methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate
• PubChem CID: 91758763
• Molecular Formula: C32H40FNO7
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate
• SMILES: COC(=O)c1ccc(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)cc1
• InChI: InChI=1S/C32H40FNO7/c1-19-16-25-24-11-8-21-17-22(35)12-13-29(21,2)31(24,33)26(36)18-30(25,3)32(19,39)28(38)34-14-5-15-41-23-9-6-20(7-10-23)27(37)40-4/h6-7,9-10,12-13,17,19,24-26,36,39H,5,8,11,14-16,18H2,1-4H3,(H,34,38)/t19-,24+,25+,26+,29+,30+,31+,32+/m1/s1
• InChIKey: NXAMBCRQZXIMBQ-SCBIVFHASA-N
• XLogP: 3.71
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.71
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 methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate?

The IUPAC name of methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate (CID 91758763) is methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate.

What is the SMILES notation for methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate?

The canonical SMILES for methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate is COC(=O)c1ccc(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)cc1.

What is the InChIKey of methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate?

The InChIKey is NXAMBCRQZXIMBQ-SCBIVFHASA-N. The full InChI is InChI=1S/C32H40FNO7/c1-19-16-25-24-11-8-21-17-22(35)12-13-29(21,2)31(24,33)26(36)18-30(25,3)32(19,39)28(38)34-14-5-15-41-23-9-6-20(7-10-23)27(37)40-4/h6-7,9-10,12-13,17,19,24-26,36,39H,5,8,11,14-16,18H2,1-4H3,(H,34,38)/t19-,24+,25+,26+,29+,30+,31+,32+/m1/s1.

What are the key properties of methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate?

methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate has a molecular weight of 569.67 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate is sourced from PubChem (CID 91758763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).