[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate

C70H128N4O12 — CID 171755758

IUPAC[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate
SMILESCCC/C=C\CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CC1
InChIInChI=1S/C70H128N4O12/c1-5-9-13-17-21-25-29-33-37-43-67(79)83-59-63(75)55-71-47-41-48-73(57-65(77)61-85-69(81)45-39-35-31-27-23-19-15-11-7-3)53-54-74(58-66(78)62-86-70(82)46-40-36-32-28-24-20-16-12-8-4)50-42-49-72(52-51-71)56-64(76)60-84-68(80)44-38-34-30-26-22-18-14-10-6-2/h13-20,63-66,75-78H,5-12,21-62H2,1-4H3/b17-13-,18-14-,19-15-,20-16-
InChIKeyDDMVHUWAIGGAQF-GXAJPARISA-N
MW1217.81 g/mol
LogP12.39
Rot. Bonds52

About [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate

[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate (PubChem CID 171755758) has the molecular formula C70H128N4O12 and a molecular weight of 1217.81 g/mol. Its IUPAC name is [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate
PubChem CID171755758
Molecular FormulaC70H128N4O12
Molecular Weight1217.81 g/mol
Exact Mass1216.95
IUPAC Name[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate
SMILESCCC/C=C\CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CC1
InChIInChI=1S/C70H128N4O12/c1-5-9-13-17-21-25-29-33-37-43-67(79)83-59-63(75)55-71-47-41-48-73(57-65(77)61-85-69(81)45-39-35-31-27-23-19-15-11-7-3)53-54-74(58-66(78)62-86-70(82)46-40-36-32-28-24-20-16-12-8-4)50-42-49-72(52-51-71)56-64(76)60-84-68(80)44-38-34-30-26-22-18-14-10-6-2/h13-20,63-66,75-78H,5-12,21-62H2,1-4H3/b17-13-,18-14-,19-15-,20-16-
InChIKeyDDMVHUWAIGGAQF-GXAJPARISA-N
XLogP12.39
TPSA199.08 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.81
LogP ≤ 512.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate with MolForge

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Related Compounds

[2-hydroxy-3-[4,8,11-tris(2-hydroxy-3-octadecanoyloxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] octadecanoate
CID 171755760
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 176968823

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate?
The IUPAC name of [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate (CID 171755758) is [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate.
What is the SMILES notation for [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate?
The canonical SMILES for [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate is CCC/C=C\CCCCCCC(=O)OCC(O)CN1CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CCCN(CC(O)COC(=O)CCCCCC/C=C\CCC)CC1.
What is the InChIKey of [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate?
The InChIKey is DDMVHUWAIGGAQF-GXAJPARISA-N. The full InChI is InChI=1S/C70H128N4O12/c1-5-9-13-17-21-25-29-33-37-43-67(79)83-59-63(75)55-71-47-41-48-73(57-65(77)61-85-69(81)45-39-35-31-27-23-19-15-11-7-3)53-54-74(58-66(78)62-86-70(82)46-40-36-32-28-24-20-16-12-8-4)50-42-49-72(52-51-71)56-64(76)60-84-68(80)44-38-34-30-26-22-18-14-10-6-2/h13-20,63-66,75-78H,5-12,21-62H2,1-4H3/b17-13-,18-14-,19-15-,20-16-.
What are the key properties of [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate?
[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate has a molecular weight of 1217.81 g/mol, XLogP of 12.39, 52 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate is sourced from PubChem (CID 171755758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).