[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate

C42H42N4O5 — CID 136672901

About [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate

[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate (PubChem CID 136672901) has the molecular formula C42H42N4O5 and a molecular weight of 682.82 g/mol. Its IUPAC name is [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate
• PubChem CID: 136672901
• Molecular Formula: C42H42N4O5
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.32
• IUPAC Name: [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2OC(=O)c2ccccc2C)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C42H42N4O5/c1-9-25-21(4)30-18-33-26(10-2)22(5)37(45-33)41(51-42(49)27-14-12-11-13-20(27)3)38-23(6)28(15-16-35(48)50-8)39(46-38)29-17-34(47)36-24(7)31(44-40(29)36)19-32(25)43-30/h10-14,18-19,23,28,46-47H,2,9,15-17H2,1,3-8H3/b32-19-,33-18-,39-29-,41-38+/t23-,28-/m0/s1
• InChIKey: WEGQUYMRNUKLTP-QRMXKVJJSA-N
• XLogP: 8.29
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate?

The IUPAC name of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate (CID 136672901) is [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate.

What is the SMILES notation for [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate?

The canonical SMILES for [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate 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\2OC(=O)c2ccccc2C)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C.

What is the InChIKey of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate?

The InChIKey is WEGQUYMRNUKLTP-QRMXKVJJSA-N. The full InChI is InChI=1S/C42H42N4O5/c1-9-25-21(4)30-18-33-26(10-2)22(5)37(45-33)41(51-42(49)27-14-12-11-13-20(27)3)38-23(6)28(15-16-35(48)50-8)39(46-38)29-17-34(47)36-24(7)31(44-40(29)36)19-32(25)43-30/h10-14,18-19,23,28,46-47H,2,9,15-17H2,1,3-8H3/b32-19-,33-18-,39-29-,41-38+/t23-,28-/m0/s1.

What are the key properties of [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate?

[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate has a molecular weight of 682.82 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-19-yl] 2-methylbenzoate is sourced from PubChem (CID 136672901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).