methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate

C54H72N4O6 — CID 135896366

IUPACmethyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@](O)(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(CC)=C1C
InChIInChI=1S/C54H72N4O6/c1-13-38-34(8)41-26-43-36(10)40(24-25-47(59)64-29-33(7)23-17-22-32(6)21-16-20-31(5)19-15-18-30(3)4)50(57-43)49-51-48(52(60)54(49,62)53(61)63-12)37(11)44(58-51)28-46-39(14-2)35(9)42(56-46)27-45(38)55-41/h13,26-32,36,40,57,60,62H,1,14-25H2,2-12H3/b33-29+,43-26-,45-27-,46-28-,50-49+/t31?,32?,36-,40-,54-/m0/s1
InChIKeyLAAJENLTYSPGEN-VGCMQXPGSA-N
MW873.19 g/mol
LogP12.02
Rot. Bonds19

About methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate

methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate (PubChem CID 135896366) has the molecular formula C54H72N4O6 and a molecular weight of 873.19 g/mol. Its IUPAC name is methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate
PubChem CID135896366
Molecular FormulaC54H72N4O6
Molecular Weight873.19 g/mol
Exact Mass872.55
IUPAC Namemethyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@](O)(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(CC)=C1C
InChIInChI=1S/C54H72N4O6/c1-13-38-34(8)41-26-43-36(10)40(24-25-47(59)64-29-33(7)23-17-22-32(6)21-16-20-31(5)19-15-18-30(3)4)50(57-43)49-51-48(52(60)54(49,62)53(61)63-12)37(11)44(58-51)28-46-39(14-2)35(9)42(56-46)27-45(38)55-41/h13,26-32,36,40,57,60,62H,1,14-25H2,2-12H3/b33-29+,43-26-,45-27-,46-28-,50-49+/t31?,32?,36-,40-,54-/m0/s1
InChIKeyLAAJENLTYSPGEN-VGCMQXPGSA-N
XLogP12.02
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.19
LogP ≤ 512.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate?
The IUPAC name of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate (CID 135896366) is methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate.
What is the SMILES notation for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate?
The canonical SMILES for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@](O)(C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)O/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(CC)=C1C.
What is the InChIKey of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate?
The InChIKey is LAAJENLTYSPGEN-VGCMQXPGSA-N. The full InChI is InChI=1S/C54H72N4O6/c1-13-38-34(8)41-26-43-36(10)40(24-25-47(59)64-29-33(7)23-17-22-32(6)21-16-20-31(5)19-15-18-30(3)4)50(57-43)49-51-48(52(60)54(49,62)53(61)63-12)37(11)44(58-51)28-46-39(14-2)35(9)42(56-46)27-45(38)55-41/h13,26-32,36,40,57,60,62H,1,14-25H2,2-12H3/b33-29+,43-26-,45-27-,46-28-,50-49+/t31?,32?,36-,40-,54-/m0/s1.
What are the key properties of methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate?
methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate has a molecular weight of 873.19 g/mol, XLogP of 12.02, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-2,6,10,14-tetramethylpentadec-1-enoxy]propyl]-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-undecaene-3-carboxylate is sourced from PubChem (CID 135896366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).