4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene

C66H84O12 — CID 56839251

IUPAC4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C66H84O12/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2/h31-42H,13-30H2,1-12H3
InChIKeyZFNADYQLTCMRKZ-UHFFFAOYSA-N
MW1069.39 g/mol
LogP14.33
Rot. Bonds24

About 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene

4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene (PubChem CID 56839251) has the molecular formula C66H84O12 and a molecular weight of 1069.39 g/mol. Its IUPAC name is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene.

Molecular Properties

Compound Name4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
PubChem CID56839251
Molecular FormulaC66H84O12
Molecular Weight1069.39 g/mol
Exact Mass1068.60
IUPAC Name4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
SMILESCCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2
InChIInChI=1S/C66H84O12/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2/h31-42H,13-30H2,1-12H3
InChIKeyZFNADYQLTCMRKZ-UHFFFAOYSA-N
XLogP14.33
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.39
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?
The IUPAC name of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene (CID 56839251) is 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene.
What is the SMILES notation for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?
The canonical SMILES for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene is CCOc1cc2c(OCC)cc1Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)Cc1cc(OCC)c(cc1OCC)C2.
What is the InChIKey of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?
The InChIKey is ZFNADYQLTCMRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84O12/c1-13-67-55-31-44-26-46-34-60(72-18-6)48(36-59(46)71-17-5)28-50-38-64(76-22-10)52(40-63(50)75-21-9)30-54-42-65(77-23-11)53(41-66(54)78-24-12)29-51-39-61(73-19-7)49(37-62(51)74-20-8)27-47-35-57(69-15-3)45(33-58(47)70-16-4)25-43(55)32-56(44)68-14-2/h31-42H,13-30H2,1-12H3.
What are the key properties of 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene?
4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene has a molecular weight of 1069.39 g/mol, XLogP of 14.33, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene is sourced from PubChem (CID 56839251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).