2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene

C60H72N4O12 — CID 132517104

IUPAC2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene
SMILESCOc1cc2ccc1OCCOc1cc3c(cc1OC)Cc1cc4c(OC)cc1Cc1cc(c(OC)cc1C3)OCCOc1ccc(cc1OC)CNCCN(CCNC2)CCNCc1ccc(c(OC)c1)OCCO4
InChIInChI=1S/C60H72N4O12/c1-65-52-25-40-7-10-49(52)71-19-22-74-58-34-46-28-44-32-56(69-5)60-36-48(44)30-45-33-57(70-6)59(35-47(45)29-43(46)31-55(58)68-4)75-23-20-72-50-11-8-41(26-53(50)66-2)38-62-14-17-64(16-13-61-37-40)18-15-63-39-42-9-12-51(54(27-42)67-3)73-21-24-76-60/h7-12,25-27,31-36,61-63H,13-24,28-30,37-39H2,1-6H3
InChIKeyDAIMDKSNVMTVCM-UHFFFAOYSA-N
MW1041.25 g/mol
LogP7.80
Rot. Bonds6

About 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene

2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene (PubChem CID 132517104) has the molecular formula C60H72N4O12 and a molecular weight of 1041.25 g/mol. Its IUPAC name is 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene.

Molecular Properties

Compound Name2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene
PubChem CID132517104
Molecular FormulaC60H72N4O12
Molecular Weight1041.25 g/mol
Exact Mass1040.51
IUPAC Name2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene
SMILESCOc1cc2ccc1OCCOc1cc3c(cc1OC)Cc1cc4c(OC)cc1Cc1cc(c(OC)cc1C3)OCCOc1ccc(cc1OC)CNCCN(CCNC2)CCNCc1ccc(c(OC)c1)OCCO4
InChIInChI=1S/C60H72N4O12/c1-65-52-25-40-7-10-49(52)71-19-22-74-58-34-46-28-44-32-56(69-5)60-36-48(44)30-45-33-57(70-6)59(35-47(45)29-43(46)31-55(58)68-4)75-23-20-72-50-11-8-41(26-53(50)66-2)38-62-14-17-64(16-13-61-37-40)18-15-63-39-42-9-12-51(54(27-42)67-3)73-21-24-76-60/h7-12,25-27,31-36,61-63H,13-24,28-30,37-39H2,1-6H3
InChIKeyDAIMDKSNVMTVCM-UHFFFAOYSA-N
XLogP7.80
TPSA150.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.25
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene?
The IUPAC name of 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene (CID 132517104) is 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene.
What is the SMILES notation for 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene?
The canonical SMILES for 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene is COc1cc2ccc1OCCOc1cc3c(cc1OC)Cc1cc4c(OC)cc1Cc1cc(c(OC)cc1C3)OCCOc1ccc(cc1OC)CNCCN(CCNC2)CCNCc1ccc(c(OC)c1)OCCO4.
What is the InChIKey of 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene?
The InChIKey is DAIMDKSNVMTVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N4O12/c1-65-52-25-40-7-10-49(52)71-19-22-74-58-34-46-28-44-32-56(69-5)60-36-48(44)30-45-33-57(70-6)59(35-47(45)29-43(46)31-55(58)68-4)75-23-20-72-50-11-8-41(26-53(50)66-2)38-62-14-17-64(16-13-61-37-40)18-15-63-39-42-9-12-51(54(27-42)67-3)73-21-24-76-60/h7-12,25-27,31-36,61-63H,13-24,28-30,37-39H2,1-6H3.
What are the key properties of 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene?
2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene has a molecular weight of 1041.25 g/mol, XLogP of 7.80, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,16,30,37,48-hexamethoxy-11,14,32,35,43,46-hexaoxa-20,23,26,52-tetrazanonacyclo[21.19.12.37,36.215,18.228,31.247,50.16,10.04,41.039,58]tetrahexaconta-1,3,6(64),7,9,15,17,28,30,36,38,41,47,49,55,57,60,62-octadecaene is sourced from PubChem (CID 132517104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).