dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate

C56H68N4O7 — CID 136671088

About dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate

dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate (PubChem CID 136671088) has the molecular formula C56H68N4O7 and a molecular weight of 909.18 g/mol. Its IUPAC name is dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate
• PubChem CID: 136671088
• Molecular Formula: C56H68N4O7
• Molecular Weight: 909.18 g/mol
• Exact Mass: 908.51
• IUPAC Name: dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=NC(=C(C)C5=C(O)[C@@H]4C(=O)OC)/C=c4\[nH]/c(c(C(=O)OC)c4C=C)=C\C1=N2)C(/C=C/C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C3C
• InChI: InChI=1S/C56H68N4O7/c1-13-38-35(8)41-28-42-36(9)40(24-25-47(61)67-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(59-42)50-51(56(64)66-12)54(62)48-37(10)43(60-53(48)50)29-45-39(14-2)49(55(63)65-11)46(58-45)30-44(38)57-41/h13-14,24-26,28-33,51,58,62H,1-2,15-23,27H2,3-12H3/b25-24+,34-26+,41-28-,45-29-,46-30-,52-50-/t32-,33-,51-/m1/s1
• InChIKey: HVMHOGFKTLQXIK-JTHIVPNMSA-N
• XLogP: 10.71
• TPSA: 152.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.18
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate?

The IUPAC name of dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate (CID 136671088) is dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate.

What is the SMILES notation for dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate?

The canonical SMILES for dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate is C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=NC(=C(C)C5=C(O)[C@@H]4C(=O)OC)/C=c4\[nH]/c(c(C(=O)OC)c4C=C)=C\C1=N2)C(/C=C/C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C3C.

What is the InChIKey of dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate?

The InChIKey is HVMHOGFKTLQXIK-JTHIVPNMSA-N. The full InChI is InChI=1S/C56H68N4O7/c1-13-38-35(8)41-28-42-36(9)40(24-25-47(61)67-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(59-42)50-51(56(64)66-12)54(62)48-37(10)43(60-53(48)50)29-45-39(14-2)49(55(63)65-11)46(58-45)30-44(38)57-41/h13-14,24-26,28-33,51,58,62H,1-2,15-23,27H2,3-12H3/b25-24+,34-26+,41-28-,45-29-,46-30-,52-50-/t32-,33-,51-/m1/s1.

What are the key properties of dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate?

dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate has a molecular weight of 909.18 g/mol, XLogP of 10.71, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (3R)-11,16-bis(ethenyl)-4-hydroxy-17,21,26-trimethyl-22-[(E)-3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]prop-1-enyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13,15(24),16,18,20(23),21-dodecaene-3,12-dicarboxylate is sourced from PubChem (CID 136671088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).