[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate

C55H78N4O5S — CID 171902186

About [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate (PubChem CID 171902186) has the molecular formula C55H78N4O5S and a molecular weight of 907.32 g/mol. Its IUPAC name is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate.

Molecular Properties

• Compound Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate
• PubChem CID: 171902186
• Molecular Formula: C55H78N4O5S
• Molecular Weight: 907.32 g/mol
• Exact Mass: 906.57
• IUPAC Name: [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(O)OC)=C\C3=C(CC)[C@]4(CS4)/C(=C/2)N3)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
• InChI: InChI=1S/C55H78N4O5S/c1-12-38-35(8)41-27-42-36(9)39(23-24-47(60)64-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)51(58-42)49-50(54(62)63-11)53(61)48-37(10)43(59-52(48)49)28-45-40(13-2)55(30-65-55)46(57-45)29-44(38)56-41/h12,25,27-29,31-33,36,39,50-51,54,56-59,62H,1,13-24,26,30H2,2-11H3/b34-25+,42-27-,43-28-,46-29-/t32-,33-,36+,39+,50-,51?,54?,55-/m1/s1
• InChIKey: GPQFHDTZIZXGJK-HCCLYEHZSA-N
• XLogP: 10.39
• TPSA: 128.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.32
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate?

The IUPAC name of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate (CID 171902186) is [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate.

What is the SMILES notation for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate?

The canonical SMILES for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(O)OC)=C\C3=C(CC)[C@]4(CS4)/C(=C/2)N3)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.

What is the InChIKey of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate?

The InChIKey is GPQFHDTZIZXGJK-HCCLYEHZSA-N. The full InChI is InChI=1S/C55H78N4O5S/c1-12-38-35(8)41-27-42-36(9)39(23-24-47(60)64-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)51(58-42)49-50(54(62)63-11)53(61)48-37(10)43(59-52(48)49)28-45-40(13-2)55(30-65-55)46(57-45)29-44(38)56-41/h12,25,27-29,31-33,36,39,50-51,54,56-59,62H,1,13-24,26,30H2,2-11H3/b34-25+,42-27-,43-28-,46-29-/t32-,33-,36+,39+,50-,51?,54?,55-/m1/s1.

What are the key properties of [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate?

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate has a molecular weight of 907.32 g/mol, XLogP of 10.39, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 3-[(3S,8Z,12R,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(methoxy)methyl]-17,21,26-trimethyl-4-oxospiro[7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-12,2'-thiirane]-22-yl]propanoate is sourced from PubChem (CID 171902186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).