(4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate

C41H38N4O5 — CID 136818751

About (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate

(4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate (PubChem CID 136818751) has the molecular formula C41H38N4O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate.

Molecular Properties

• Compound Name: (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate
• PubChem CID: 136818751
• Molecular Formula: C41H38N4O5
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.28
• IUPAC Name: (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate
• SMILES: C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OCc2ccc(OC=O)cc2)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C41H38N4O5/c1-7-27-21(3)31-16-33-23(5)29(13-14-38(48)49-19-25-9-11-26(12-10-25)50-20-46)40(44-33)30-15-37(47)39-24(6)34(45-41(30)39)18-36-28(8-2)22(4)32(43-36)17-35(27)42-31/h7,9-12,16-18,20,42,47H,1,8,13-15,19H2,2-6H3/b31-16-,35-17-,36-18-,40-30-
• InChIKey: YCTOHNKCGIVXAO-QMNWGYIESA-N
• XLogP: 6.63
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The IUPAC name of (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate (CID 136818751) is (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate.

What is the SMILES notation for (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The canonical SMILES for (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N=C(/C=2)C(C)=C5CCC(=O)OCc2ccc(OC=O)cc2)C4=N3)C(CC)=C1C.

What is the InChIKey of (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

The InChIKey is YCTOHNKCGIVXAO-QMNWGYIESA-N. The full InChI is InChI=1S/C41H38N4O5/c1-7-27-21(3)31-16-33-23(5)29(13-14-38(48)49-19-25-9-11-26(12-10-25)50-20-46)40(44-33)30-15-37(47)39-24(6)34(45-41(30)39)18-36-28(8-2)22(4)32(43-36)17-35(27)42-31/h7,9-12,16-18,20,42,47H,1,8,13-15,19H2,2-6H3/b31-16-,35-17-,36-18-,40-30-.

What are the key properties of (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate?

(4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate has a molecular weight of 666.78 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-formyloxyphenyl)methyl 3-(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),14,16,18,20(23),21-dodecaen-22-yl)propanoate is sourced from PubChem (CID 136818751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).