methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate

C56H76N4O7 — CID 102261938

About methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate

methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate (PubChem CID 102261938) has the molecular formula C56H76N4O7 and a molecular weight of 917.24 g/mol. Its IUPAC name is methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
• PubChem CID: 102261938
• Molecular Formula: C56H76N4O7
• Molecular Weight: 917.24 g/mol
• Exact Mass: 916.57
• IUPAC Name: methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)O[C@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C56H76N4O7/c1-14-40-36(8)43-29-45-38(10)42(25-26-49(61)66-28-27-35(7)24-18-23-34(6)22-17-21-33(5)20-16-19-32(3)4)52(59-45)51-53-50(54(62)67-56(51,65-13)55(63)64-12)39(11)46(60-53)31-48-41(15-2)37(9)44(58-48)30-47(40)57-43/h14,27,29-34,38,42,57-58H,1,15-26,28H2,2-13H3/b35-27+,43-29-,44-30-,45-29-,46-31-,47-30-,48-31-,52-51+/t33-,34-,38+,42+,56+/m1/s1
• InChIKey: DVDLVHKOXIQCAY-HGXKNCGBSA-N
• XLogP: 13.19
• TPSA: 145.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.24
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The IUPAC name of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate (CID 102261938) is methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate.

What is the SMILES notation for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The canonical SMILES for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate is C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)O[C@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.

What is the InChIKey of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

The InChIKey is DVDLVHKOXIQCAY-HGXKNCGBSA-N. The full InChI is InChI=1S/C56H76N4O7/c1-14-40-36(8)43-29-45-38(10)42(25-26-49(61)66-28-27-35(7)24-18-23-34(6)22-17-21-33(5)20-16-19-32(3)4)52(59-45)51-53-50(54(62)67-56(51,65-13)55(63)64-12)39(11)46(60-53)31-48-41(15-2)37(9)44(58-48)30-47(40)57-43/h14,27,29-34,38,42,57-58H,1,15-26,28H2,2-13H3/b35-27+,43-29-,44-30-,45-29-,46-31-,47-30-,48-31-,52-51+/t33-,34-,38+,42+,56+/m1/s1.

What are the key properties of methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate?

methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate has a molecular weight of 917.24 g/mol, XLogP of 13.19, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,22S,23S)-17-ethenyl-12-ethyl-3-methoxy-13,18,22,27-tetramethyl-5-oxo-23-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaene-3-carboxylate is sourced from PubChem (CID 102261938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).