[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate

C90H128O16 — CID 102166673

IUPAC[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc3c3c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c3c2cc1OC(=O)CCCCCCC
InChIInChI=1S/C90H128O16/c1-9-17-25-33-41-49-81(91)99-73-57-65-66-58-74(100-82(92)50-42-34-26-18-10-2)78(104-86(96)54-46-38-30-22-14-6)62-70(66)90-72-64-80(106-88(98)56-48-40-32-24-16-8)76(102-84(94)52-44-36-28-20-12-4)60-68(72)67-59-75(101-83(93)51-43-35-27-19-11-3)79(105-87(97)55-47-39-31-23-15-7)63-71(67)89(90)69(65)61-77(73)103-85(95)53-45-37-29-21-13-5/h57-64H,9-56H2,1-8H3
InChIKeyRLKLATDOBYIUOJ-UHFFFAOYSA-N
MW1466.00 g/mol
LogP25.58
Rot. Bonds56

About [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate

[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate (PubChem CID 102166673) has the molecular formula C90H128O16 and a molecular weight of 1466.00 g/mol. Its IUPAC name is [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate.

Molecular Properties

Compound Name[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
PubChem CID102166673
Molecular FormulaC90H128O16
Molecular Weight1466.00 g/mol
Exact Mass1464.92
IUPAC Name[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc3c3c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c3c2cc1OC(=O)CCCCCCC
InChIInChI=1S/C90H128O16/c1-9-17-25-33-41-49-81(91)99-73-57-65-66-58-74(100-82(92)50-42-34-26-18-10-2)78(104-86(96)54-46-38-30-22-14-6)62-70(66)90-72-64-80(106-88(98)56-48-40-32-24-16-8)76(102-84(94)52-44-36-28-20-12-4)60-68(72)67-59-75(101-83(93)51-43-35-27-19-11-3)79(105-87(97)55-47-39-31-23-15-7)63-71(67)89(90)69(65)61-77(73)103-85(95)53-45-37-29-21-13-5/h57-64H,9-56H2,1-8H3
InChIKeyRLKLATDOBYIUOJ-UHFFFAOYSA-N
XLogP25.58
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds56
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.00
LogP ≤ 525.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate with MolForge

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Related Compounds

[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(3,6,7,10,11-pentaheptoxytriphenylen-2-yl) undec-10-ynoate
CID 102409386
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate?
The IUPAC name of [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate (CID 102166673) is [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate.
What is the SMILES notation for [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate?
The canonical SMILES for [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate is CCCCCCCC(=O)Oc1cc2c3cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc3c3c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c4cc(OC(=O)CCCCCCC)c(OC(=O)CCCCCCC)cc4c3c2cc1OC(=O)CCCCCCC.
What is the InChIKey of [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate?
The InChIKey is RLKLATDOBYIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H128O16/c1-9-17-25-33-41-49-81(91)99-73-57-65-66-58-74(100-82(92)50-42-34-26-18-10-2)78(104-86(96)54-46-38-30-22-14-6)62-70(66)90-72-64-80(106-88(98)56-48-40-32-24-16-8)76(102-84(94)52-44-36-28-20-12-4)60-68(72)67-59-75(101-83(93)51-43-35-27-19-11-3)79(105-87(97)55-47-39-31-23-15-7)63-71(67)89(90)69(65)61-77(73)103-85(95)53-45-37-29-21-13-5/h57-64H,9-56H2,1-8H3.
What are the key properties of [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate?
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate has a molecular weight of 1466.00 g/mol, XLogP of 25.58, 56 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate is sourced from PubChem (CID 102166673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).