4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid

C61H67F3N6O16 — CID 170937441

About 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid

4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid (PubChem CID 170937441) has the molecular formula C61H67F3N6O16 and a molecular weight of 1197.23 g/mol. Its IUPAC name is 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid
• PubChem CID: 170937441
• Molecular Formula: C61H67F3N6O16
• Molecular Weight: 1197.23 g/mol
• Exact Mass: 1196.46
• IUPAC Name: 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](OCc4cccc(F)c4)[C@](O)(C(=O)COCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4OCCCC(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C61H67F3N6O16/c1-58-20-19-40(71)25-43(58)44(63)26-42-41-27-49(86-32-36-10-6-11-38(62)22-36)61(83,59(41,2)28-47(72)60(42,58)64)48(73)33-84-34-68-52(76)30-67-57(82)45(23-35-8-4-3-5-9-35)69-53(77)31-66-51(75)29-65-50(74)16-14-37-13-15-39(70-54(78)17-18-55(70)79)24-46(37)85-21-7-12-56(80)81/h3-6,8-11,13,15,17-20,22,24-25,41-42,44-45,47,49,72,83H,7,12,14,16,21,23,26-34H2,1-2H3,(H,65,74)(H,66,75)(H,67,82)(H,68,76)(H,69,77)(H,80,81)/t41-,42-,44-,45-,47-,49+,58-,59-,60-,61+/m0/s1
• InChIKey: OUMDDRMFOVGEDS-DFAIDKRBSA-N
• XLogP: 2.41
• TPSA: 322.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.23
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid?

The IUPAC name of 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid (CID 170937441) is 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid?

The canonical SMILES for 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](OCc4cccc(F)c4)[C@](O)(C(=O)COCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)CCc4ccc(N5C(=O)C=CC5=O)cc4OCCCC(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid?

The InChIKey is OUMDDRMFOVGEDS-DFAIDKRBSA-N. The full InChI is InChI=1S/C61H67F3N6O16/c1-58-20-19-40(71)25-43(58)44(63)26-42-41-27-49(86-32-36-10-6-11-38(62)22-36)61(83,59(41,2)28-47(72)60(42,58)64)48(73)33-84-34-68-52(76)30-67-57(82)45(23-35-8-4-3-5-9-35)69-53(77)31-66-51(75)29-65-50(74)16-14-37-13-15-39(70-54(78)17-18-55(70)79)24-46(37)85-21-7-12-56(80)81/h3-6,8-11,13,15,17-20,22,24-25,41-42,44-45,47,49,72,83H,7,12,14,16,21,23,26-34H2,1-2H3,(H,65,74)(H,66,75)(H,67,82)(H,68,76)(H,69,77)(H,80,81)/t41-,42-,44-,45-,47-,49+,58-,59-,60-,61+/m0/s1.

What are the key properties of 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid?

4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid has a molecular weight of 1197.23 g/mol, XLogP of 2.41, 27 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[[2-[[2-[[(2S)-1-[[2-[[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-16-[(3-fluorophenyl)methoxy]-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-5-(2,5-dioxopyrrol-1-yl)phenoxy]butanoic acid is sourced from PubChem (CID 170937441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).