methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate

C45H56N4O6 — CID 175679165

About methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate

methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate (PubChem CID 175679165) has the molecular formula C45H56N4O6 and a molecular weight of 748.96 g/mol. Its IUPAC name is methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate
• PubChem CID: 175679165
• Molecular Formula: C45H56N4O6
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.42
• IUPAC Name: methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate
• SMILES: C=CC1=C(C)[C@]23/C=C4\NC(C5=c6[nH]/c(c(C)c6C(=O)[C@@H]5C(=O)OC)=C\c5[nH]c(c(C)c5CC)/C=C\1N2O3)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]4C
• InChI: InChI=1S/C45H56N4O6/c1-11-29-25(6)33-21-36-30(12-2)28(9)45(49(36)55-45)22-35-26(7)31(16-17-37(50)54-19-18-24(5)15-13-14-23(3)4)41(48-35)39-40(44(52)53-10)43(51)38-27(8)32(47-42(38)39)20-34(29)46-33/h12,18,20-23,26,31,40-41,46-48H,2,11,13-17,19H2,1,3-10H3/b24-18-,32-20-,35-22-,36-21+/t26-,31-,40+,41?,45+,49?/m0/s1
• InChIKey: NKLUHEUBZVTCHL-UAQGRYMBSA-N
• XLogP: 6.51
• TPSA: 128.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate?

The IUPAC name of methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate (CID 175679165) is methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate.

What is the SMILES notation for methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate?

The canonical SMILES for methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate is C=CC1=C(C)[C@]23/C=C4\NC(C5=c6[nH]/c(c(C)c6C(=O)[C@@H]5C(=O)OC)=C\c5[nH]c(c(C)c5CC)/C=C\1N2O3)[C@@H](CCC(=O)OC/C=C(/C)CCCC(C)C)[C@@H]4C.

What is the InChIKey of methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate?

The InChIKey is NKLUHEUBZVTCHL-UAQGRYMBSA-N. The full InChI is InChI=1S/C45H56N4O6/c1-11-29-25(6)33-21-36-30(12-2)28(9)45(49(36)55-45)22-35-26(7)31(16-17-37(50)54-19-18-24(5)15-13-14-23(3)4)41(48-35)39-40(44(52)53-10)43(51)38-27(8)32(47-42(38)39)20-34(29)46-33/h12,18,20-23,26,31,40-41,46-48H,2,11,13-17,19H2,1,3-10H3/b24-18-,32-20-,35-22-,36-21+/t26-,31-,40+,41?,45+,49?/m0/s1.

What are the key properties of methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate?

methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate has a molecular weight of 748.96 g/mol, XLogP of 6.51, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2Z,4S,5S,8R,13Z,19Z)-5-[3-[(Z)-3,7-dimethyloct-2-enoxy]-3-oxopropyl]-24-ethenyl-16-ethyl-4,17,23,26-tetramethyl-9-oxo-22-oxa-12,21,25,27-tetrazaheptacyclo[18.2.2.13,6.110,13.115,18.01,21.07,11]heptacosa-2,7(11),10(26),13,15,17,19,23-octaene-8-carboxylate is sourced from PubChem (CID 175679165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).