4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene

C58H68O8 — CID 138978347

IUPAC4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
SMILESCCOc1cc2c(OCC)cc1Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C58H68O8/c1-9-59-51-35-47-29-48-36-52(60-10-2)44(32-56(48)64-14-6)27-41-21-23-42(24-22-41)28-46-34-58(66-16-8)50(38-54(46)62-12-4)30-49-37-53(61-11-3)45(33-57(49)65-15-7)26-40-19-17-39(18-20-40)25-43(51)31-55(47)63-13-5/h17-24,31-38H,9-16,25-30H2,1-8H3
InChIKeyLTJGFTNFDVICJZ-UHFFFAOYSA-N
MW893.17 g/mol
LogP12.73
Rot. Bonds16

About 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene

4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene (PubChem CID 138978347) has the molecular formula C58H68O8 and a molecular weight of 893.17 g/mol. Its IUPAC name is 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene.

Molecular Properties

Compound Name4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
PubChem CID138978347
Molecular FormulaC58H68O8
Molecular Weight893.17 g/mol
Exact Mass892.49
IUPAC Name4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
SMILESCCOc1cc2c(OCC)cc1Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C58H68O8/c1-9-59-51-35-47-29-48-36-52(60-10-2)44(32-56(48)64-14-6)27-41-21-23-42(24-22-41)28-46-34-58(66-16-8)50(38-54(46)62-12-4)30-49-37-53(61-11-3)45(33-57(49)65-15-7)26-40-19-17-39(18-20-40)25-43(51)31-55(47)63-13-5/h17-24,31-38H,9-16,25-30H2,1-8H3
InChIKeyLTJGFTNFDVICJZ-UHFFFAOYSA-N
XLogP12.73
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.17
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The IUPAC name of 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene (CID 138978347) is 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene.
What is the SMILES notation for 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The canonical SMILES for 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene is CCOc1cc2c(OCC)cc1Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1ccc(cc1)Cc1cc(OCC)c(cc1OCC)C2.
What is the InChIKey of 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The InChIKey is LTJGFTNFDVICJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68O8/c1-9-59-51-35-47-29-48-36-52(60-10-2)44(32-56(48)64-14-6)27-41-21-23-42(24-22-41)28-46-34-58(66-16-8)50(38-54(46)62-12-4)30-49-37-53(61-11-3)45(33-57(49)65-15-7)26-40-19-17-39(18-20-40)25-43(51)31-55(47)63-13-5/h17-24,31-38H,9-16,25-30H2,1-8H3.
What are the key properties of 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene has a molecular weight of 893.17 g/mol, XLogP of 12.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,19,24,33,35,39,41-octaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene is sourced from PubChem (CID 138978347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).