40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol

C56H100O22 — CID 159511039

IUPAC40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol
SMILESCC(C)CC1OC2OC3C(CC(C)C)OC(OC4C(CC(C)C)OC(OC5C(CC(C)C)OC(OC6C(CC(C)C)OC(OC7C(CC(C)C)OC(OC1C(C)C2O)C(C)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C56H100O22/c1-21(2)15-29-45-27(13)36(58)52(68-29)75-47-31(17-23(5)6)70-54(42(64)37(47)59)77-49-33(19-25(9)10)72-56(44(66)39(49)61)78-50-34(20-26(11)12)71-55(43(65)40(50)62)76-48-32(18-24(7)8)69-53(41(63)38(48)60)74-46-30(16-22(3)4)67-51(73-45)28(14)35(46)57/h21-66H,15-20H2,1-14H3
InChIKeyMAPLJADQPJXSIB-UHFFFAOYSA-N
MW1125.39 g/mol
LogP1.82
Rot. Bonds12

About 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol

40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol (PubChem CID 159511039) has the molecular formula C56H100O22 and a molecular weight of 1125.39 g/mol. Its IUPAC name is 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol.

Molecular Properties

Compound Name40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol
PubChem CID159511039
Molecular FormulaC56H100O22
Molecular Weight1125.39 g/mol
Exact Mass1124.67
IUPAC Name40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol
SMILESCC(C)CC1OC2OC3C(CC(C)C)OC(OC4C(CC(C)C)OC(OC5C(CC(C)C)OC(OC6C(CC(C)C)OC(OC7C(CC(C)C)OC(OC1C(C)C2O)C(C)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C56H100O22/c1-21(2)15-29-45-27(13)36(58)52(68-29)75-47-31(17-23(5)6)70-54(42(64)37(47)59)77-49-33(19-25(9)10)72-56(44(66)39(49)61)78-50-34(20-26(11)12)71-55(43(65)40(50)62)76-48-32(18-24(7)8)69-53(41(63)38(48)60)74-46-30(16-22(3)4)67-51(73-45)28(14)35(46)57/h21-66H,15-20H2,1-14H3
InChIKeyMAPLJADQPJXSIB-UHFFFAOYSA-N
XLogP1.82
TPSA313.06 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.39
LogP ≤ 51.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol with MolForge

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Launch Full Analysis

Related Compounds

5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol
CID 161180224
5,10,15,20,25,30,35-heptakis(hydroxymethyl)-36,47,49-trimethyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,38,39,40,41,42,43,44,45,46,48-undecol
CID 58307652
(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol
CID 121325184
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;1-(1-hydroxyethoxy)ethanol
CID 88606125
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38S,41R,43R,45R,47R,49R,51R,54S,55R)-5,10,15,20,25,30,35,40-octaethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 158844386
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol
CID 91034688
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47S,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 21457209
(5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 130342844
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44S,45S,46S,47S,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 10772589
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 122177152
(1S,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,32S,33S,34S,35S,36R,37S,38R,39S,40R,41S,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-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-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
CID 124918812
(1S,5R,6S,10R,11S,15R,20R,21S,25R,26S,30R,31S,35R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 158225378

Frequently Asked Questions

What is the IUPAC name of 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol?
The IUPAC name of 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol (CID 159511039) is 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol.
What is the SMILES notation for 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol?
The canonical SMILES for 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol is CC(C)CC1OC2OC3C(CC(C)C)OC(OC4C(CC(C)C)OC(OC5C(CC(C)C)OC(OC6C(CC(C)C)OC(OC7C(CC(C)C)OC(OC1C(C)C2O)C(C)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol?
The InChIKey is MAPLJADQPJXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100O22/c1-21(2)15-29-45-27(13)36(58)52(68-29)75-47-31(17-23(5)6)70-54(42(64)37(47)59)77-49-33(19-25(9)10)72-56(44(66)39(49)61)78-50-34(20-26(11)12)71-55(43(65)40(50)62)76-48-32(18-24(7)8)69-53(41(63)38(48)60)74-46-30(16-22(3)4)67-51(73-45)28(14)35(46)57/h21-66H,15-20H2,1-14H3.
What are the key properties of 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol?
40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol has a molecular weight of 1125.39 g/mol, XLogP of 1.82, 12 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 40,41-dimethyl-5,10,15,20,25,30-hexakis(2-methylpropyl)-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-31,32,33,34,35,36,37,38,39,42-decol is sourced from PubChem (CID 159511039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).