[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate

C81H114O12 — CID 100955628

IUPAC[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1c(c3c(c4c1Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-4)Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-3)C2
InChIInChI=1S/C81H114O12/c1-7-13-19-25-31-37-43-73(82)88-67-52-58-49-64-79(61(58)55-70(67)91-76(85)46-40-34-28-22-16-10-4)65-50-59-53-68(89-74(83)44-38-32-26-20-14-8-2)72(93-78(87)48-42-36-30-24-18-12-6)57-63(59)81(65)66-51-60-54-69(90-75(84)45-39-33-27-21-15-9-3)71(56-62(60)80(64)66)92-77(86)47-41-35-29-23-17-11-5/h52-57H,7-51H2,1-6H3
InChIKeySITWQRFEODYOEM-UHFFFAOYSA-N
MW1279.79 g/mol
LogP22.34
Rot. Bonds48

About [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate

[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate (PubChem CID 100955628) has the molecular formula C81H114O12 and a molecular weight of 1279.79 g/mol. Its IUPAC name is [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate.

Molecular Properties

Compound Name[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate
PubChem CID100955628
Molecular FormulaC81H114O12
Molecular Weight1279.79 g/mol
Exact Mass1278.83
IUPAC Name[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate
SMILESCCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1c(c3c(c4c1Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-4)Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-3)C2
InChIInChI=1S/C81H114O12/c1-7-13-19-25-31-37-43-73(82)88-67-52-58-49-64-79(61(58)55-70(67)91-76(85)46-40-34-28-22-16-10-4)65-50-59-53-68(89-74(83)44-38-32-26-20-14-8-2)72(93-78(87)48-42-36-30-24-18-12-6)57-63(59)81(65)66-51-60-54-69(90-75(84)45-39-33-27-21-15-9-3)71(56-62(60)80(64)66)92-77(86)47-41-35-29-23-17-11-5/h52-57H,7-51H2,1-6H3
InChIKeySITWQRFEODYOEM-UHFFFAOYSA-N
XLogP22.34
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.79
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate with MolForge

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Related Compounds

[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
6,15,24-trioctoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene-5,14,23-triol
CID 102047434
[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
[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
CID 164735723
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563

Frequently Asked Questions

What is the IUPAC name of [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate?
The IUPAC name of [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate (CID 100955628) is [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate.
What is the SMILES notation for [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate?
The canonical SMILES for [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate is CCCCCCCCC(=O)Oc1cc2c(cc1OC(=O)CCCCCCCC)-c1c(c3c(c4c1Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-4)Cc1cc(OC(=O)CCCCCCCC)c(OC(=O)CCCCCCCC)cc1-3)C2.
What is the InChIKey of [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate?
The InChIKey is SITWQRFEODYOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H114O12/c1-7-13-19-25-31-37-43-73(82)88-67-52-58-49-64-79(61(58)55-70(67)91-76(85)46-40-34-28-22-16-10-4)65-50-59-53-68(89-74(83)44-38-32-26-20-14-8-2)72(93-78(87)48-42-36-30-24-18-12-6)57-63(59)81(65)66-51-60-54-69(90-75(84)45-39-33-27-21-15-9-3)71(56-62(60)80(64)66)92-77(86)47-41-35-29-23-17-11-5/h52-57H,7-51H2,1-6H3.
What are the key properties of [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate?
[5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate has a molecular weight of 1279.79 g/mol, XLogP of 22.34, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5,14,15,23,24-penta(nonanoyloxy)-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenyl] nonanoate is sourced from PubChem (CID 100955628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).