2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene

C52H68O16 — CID 10328519

IUPAC2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
SMILESc1cc2c3c(c1)OCCOCCOc1cccc4c1-c1c(cccc1OCCOCCOc1cccc(c1-3)COCCOCCOCCOCCOC2)COCCOCCOCCOCCOC4
InChIInChI=1S/C52H68O16/c1-5-41-37-61-25-21-55-17-13-53-14-18-56-22-26-62-38-42-6-2-10-46-50(42)49(41)45(9-1)65-33-29-59-30-35-67-47-11-3-7-43-39-63-27-23-57-19-15-54-16-20-58-24-28-64-40-44-8-4-12-48(52(44)51(43)47)68-36-32-60-31-34-66-46/h1-12H,13-40H2
InChIKeyMDNOYNPUTIUFBT-UHFFFAOYSA-N
MW949.10 g/mol
LogP6.48
Rot. Bonds

About 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene

2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene (PubChem CID 10328519) has the molecular formula C52H68O16 and a molecular weight of 949.10 g/mol. Its IUPAC name is 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene.

Molecular Properties

Compound Name2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
PubChem CID10328519
Molecular FormulaC52H68O16
Molecular Weight949.10 g/mol
Exact Mass948.45
IUPAC Name2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
SMILESc1cc2c3c(c1)OCCOCCOc1cccc4c1-c1c(cccc1OCCOCCOc1cccc(c1-3)COCCOCCOCCOCCOC2)COCCOCCOCCOCCOC4
InChIInChI=1S/C52H68O16/c1-5-41-37-61-25-21-55-17-13-53-14-18-56-22-26-62-38-42-6-2-10-46-50(42)49(41)45(9-1)65-33-29-59-30-35-67-47-11-3-7-43-39-63-27-23-57-19-15-54-16-20-58-24-28-64-40-44-8-4-12-48(52(44)51(43)47)68-36-32-60-31-34-66-46/h1-12H,13-40H2
InChIKeyMDNOYNPUTIUFBT-UHFFFAOYSA-N
XLogP6.48
TPSA147.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.10
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene?
The IUPAC name of 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene (CID 10328519) is 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene.
What is the SMILES notation for 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene?
The canonical SMILES for 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene is c1cc2c3c(c1)OCCOCCOc1cccc4c1-c1c(cccc1OCCOCCOc1cccc(c1-3)COCCOCCOCCOCCOC2)COCCOCCOCCOCCOC4.
What is the InChIKey of 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene?
The InChIKey is MDNOYNPUTIUFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68O16/c1-5-41-37-61-25-21-55-17-13-53-14-18-56-22-26-62-38-42-6-2-10-46-50(42)49(41)45(9-1)65-33-29-59-30-35-67-47-11-3-7-43-39-63-27-23-57-19-15-54-16-20-58-24-28-64-40-44-8-4-12-48(52(44)51(43)47)68-36-32-60-31-34-66-46/h1-12H,13-40H2.
What are the key properties of 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene?
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene has a molecular weight of 949.10 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene is sourced from PubChem (CID 10328519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).