(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C39H33F5N4O3 — CID 135879798

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C4=N3)C(CC)=C1C
InChIInChI=1S/C39H33F5N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(50)51-39-35(43)33(41)32(40)34(42)36(39)44)37(47-25)22-11-29(49)31-18(6)26(48-38(22)31)14-28-20(8-2)16(4)24(46-28)13-27(19)45-23/h7,12-14,17,21,47,49H,1,8-11H2,2-6H3/b25-12-,27-13-,28-14-,37-22-/t17-,21-/m0/s1
InChIKeyZKZHPMYKDBNJDS-XGHHNAQDSA-N
MW700.71 g/mol
LogP8.93
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 135879798) has the molecular formula C39H33F5N4O3 and a molecular weight of 700.71 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
PubChem CID135879798
Molecular FormulaC39H33F5N4O3
Molecular Weight700.71 g/mol
Exact Mass700.25
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C4=N3)C(CC)=C1C
InChIInChI=1S/C39H33F5N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(50)51-39-35(43)33(41)32(40)34(42)36(39)44)37(47-25)22-11-29(49)31-18(6)26(48-38(22)31)14-28-20(8-2)16(4)24(46-28)13-27(19)45-23/h7,12-14,17,21,47,49H,1,8-11H2,2-6H3/b25-12-,27-13-,28-14-,37-22-/t17-,21-/m0/s1
InChIKeyZKZHPMYKDBNJDS-XGHHNAQDSA-N
XLogP8.93
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 135879798) is (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C4=N3)C(CC)=C1C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The InChIKey is ZKZHPMYKDBNJDS-XGHHNAQDSA-N. The full InChI is InChI=1S/C39H33F5N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(50)51-39-35(43)33(41)32(40)34(42)36(39)44)37(47-25)22-11-29(49)31-18(6)26(48-38(22)31)14-28-20(8-2)16(4)24(46-28)13-27(19)45-23/h7,12-14,17,21,47,49H,1,8-11H2,2-6H3/b25-12-,27-13-,28-14-,37-22-/t17-,21-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
(2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 700.71 g/mol, XLogP of 8.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 135879798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).