11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid

C45H71FN2O9 — CID 90969543

About 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid

11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid (PubChem CID 90969543) has the molecular formula C45H71FN2O9 and a molecular weight of 803.07 g/mol. Its IUPAC name is 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid.

Molecular Properties

• Compound Name: 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid
• PubChem CID: 90969543
• Molecular Formula: C45H71FN2O9
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.51
• IUPAC Name: 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid
• SMILES: C[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C45H71FN2O9/c1-32-28-36-35-23-22-33-29-34(49)24-25-42(33,2)44(35,46)37(50)30-43(36,3)45(32,56)38(51)31-57-41(55)48-27-19-15-11-6-4-8-12-16-20-39(52)47-26-18-14-10-7-5-9-13-17-21-40(53)54/h22,24-25,32,35-37,50,56H,4-21,23,26-31H2,1-3H3,(H,47,52)(H,48,55)(H,53,54)/t32-,35?,36?,37?,42?,43?,44+,45+/m1/s1
• InChIKey: CVFVISALFQFJOR-YMAGRJNCSA-N
• XLogP: 7.85
• TPSA: 179.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid?

The IUPAC name of 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid (CID 90969543) is 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid.

What is the SMILES notation for 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid?

The canonical SMILES for 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid is C[C@@H]1CC2C3CC=C4CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)COC(=O)NCCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)O.

What is the InChIKey of 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid?

The InChIKey is CVFVISALFQFJOR-YMAGRJNCSA-N. The full InChI is InChI=1S/C45H71FN2O9/c1-32-28-36-35-23-22-33-29-34(49)24-25-42(33,2)44(35,46)37(50)30-43(36,3)45(32,56)38(51)31-57-41(55)48-27-19-15-11-6-4-8-12-16-20-39(52)47-26-18-14-10-7-5-9-13-17-21-40(53)54/h22,24-25,32,35-37,50,56H,4-21,23,26-31H2,1-3H3,(H,47,52)(H,48,55)(H,53,54)/t32-,35?,36?,37?,42?,43?,44+,45+/m1/s1.

What are the key properties of 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid?

11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid has a molecular weight of 803.07 g/mol, XLogP of 7.85, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[11-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]undecanoylamino]undecanoic acid is sourced from PubChem (CID 90969543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).