21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane

C94H100O18 — CID 177447202

IUPAC21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane
SMILESc1ccc(COCC2OC3CC(OCc4ccccc4)C2OC2OC(COCc4ccccc4)C(OC4CC(OCc5ccccc5)C(OC5OC(COCc6ccccc6)C(O3)C(OCc3ccccc3)C5OCc3ccccc3)C(COCc3ccccc3)O4)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C94H100O18/c1-11-31-67(32-12-1)53-95-63-79-85-77(99-57-71-39-19-5-20-40-71)51-83(105-79)109-87-81(65-97-55-69-35-15-3-16-36-69)108-94(92(104-62-76-49-29-10-30-50-76)89(87)101-59-73-43-23-7-24-44-73)112-86-78(100-58-72-41-21-6-22-42-72)52-84(106-80(86)64-96-54-68-33-13-2-14-34-68)110-88-82(66-98-56-70-37-17-4-18-38-70)107-93(111-85)91(103-61-75-47-27-9-28-48-75)90(88)102-60-74-45-25-8-26-46-74/h1-50,77-94H,51-66H2
InChIKeyCSIKNCDLVSEKLV-UHFFFAOYSA-N
MW1517.82 g/mol
LogP15.60
Rot. Bonds34

About 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane

21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane (PubChem CID 177447202) has the molecular formula C94H100O18 and a molecular weight of 1517.82 g/mol. Its IUPAC name is 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane.

Molecular Properties

Compound Name21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane
PubChem CID177447202
Molecular FormulaC94H100O18
Molecular Weight1517.82 g/mol
Exact Mass1516.69
IUPAC Name21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane
SMILESc1ccc(COCC2OC3CC(OCc4ccccc4)C2OC2OC(COCc4ccccc4)C(OC4CC(OCc5ccccc5)C(OC5OC(COCc6ccccc6)C(O3)C(OCc3ccccc3)C5OCc3ccccc3)C(COCc3ccccc3)O4)C(OCc3ccccc3)C2OCc2ccccc2)cc1
InChIInChI=1S/C94H100O18/c1-11-31-67(32-12-1)53-95-63-79-85-77(99-57-71-39-19-5-20-40-71)51-83(105-79)109-87-81(65-97-55-69-35-15-3-16-36-69)108-94(92(104-62-76-49-29-10-30-50-76)89(87)101-59-73-43-23-7-24-44-73)112-86-78(100-58-72-41-21-6-22-42-72)52-84(106-80(86)64-96-54-68-33-13-2-14-34-68)110-88-82(66-98-56-70-37-17-4-18-38-70)107-93(111-85)91(103-61-75-47-27-9-28-48-75)90(88)102-60-74-45-25-8-26-46-74/h1-50,77-94H,51-66H2
InChIKeyCSIKNCDLVSEKLV-UHFFFAOYSA-N
XLogP15.60
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.82
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane with MolForge

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Related Compounds

[20-(aminomethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanamine
CID 59226777
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,30-bis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-15,20,25,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
CID 44606507
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-10,15,20,25,30-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol
CID 102344761
2-[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20-(2-aminoethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]ethanamine
CID 46866990
31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-5,10,20,25-tetrakis(phenylmethoxymethyl)-15,30-bis(prop-2-enyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane
CID 177416908
(1R,3R,5R,6R,8R,10R,11R,13S,15S,16S,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-5,10,20,25,30,35-hexakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-15-carbaldehyde
CID 140537294
3-[[20-(3-hydroxypropoxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]propan-1-ol
CID 89410759
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-20,25-bis(acetyloxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,30,35-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 44606511
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
[10,15,20-triethyl-25-(hydroxymethyl)-36,37,39,46,48-pentamethyl-38,40,41,42,43,44,45,47,49-nonakis(phenylmethoxy)-30,35-bis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol
CID 89410753
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116

Frequently Asked Questions

What is the IUPAC name of 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane?
The IUPAC name of 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane (CID 177447202) is 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane.
What is the SMILES notation for 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane?
The canonical SMILES for 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane is c1ccc(COCC2OC3CC(OCc4ccccc4)C2OC2OC(COCc4ccccc4)C(OC4CC(OCc5ccccc5)C(OC5OC(COCc6ccccc6)C(O3)C(OCc3ccccc3)C5OCc3ccccc3)C(COCc3ccccc3)O4)C(OCc3ccccc3)C2OCc2ccccc2)cc1.
What is the InChIKey of 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane?
The InChIKey is CSIKNCDLVSEKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H100O18/c1-11-31-67(32-12-1)53-95-63-79-85-77(99-57-71-39-19-5-20-40-71)51-83(105-79)109-87-81(65-97-55-69-35-15-3-16-36-69)108-94(92(104-62-76-49-29-10-30-50-76)89(87)101-59-73-43-23-7-24-44-73)112-86-78(100-58-72-41-21-6-22-42-72)52-84(106-80(86)64-96-54-68-33-13-2-14-34-68)110-88-82(66-98-56-70-37-17-4-18-38-70)107-93(111-85)91(103-61-75-47-27-9-28-48-75)90(88)102-60-74-45-25-8-26-46-74/h1-50,77-94H,51-66H2.
What are the key properties of 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane?
21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane has a molecular weight of 1517.82 g/mol, XLogP of 15.60, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 21,22,23,25,26,27-hexakis(phenylmethoxy)-5,10,15,20-tetrakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19-octaoxapentacyclo[16.2.2.23,6.28,11.213,16]octacosane is sourced from PubChem (CID 177447202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).