cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol

C54H100O33 — CID 158402219

IUPACcyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESC1CCC1.CC.CC.CC.OCC1CC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)CC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C44H74O33.C4H8.3C2H6/c45-3-10-1-13-20(53)21(54)33(10)66-12-2-11(4-46)34(22(55)19(12)52)73-40-29(62)24(57)36(15(6-48)69-40)75-42-31(64)26(59)38(17(8-50)71-42)77-44-32(65)27(60)39(18(9-51)72-44)76-43-30(63)25(58)37(16(7-49)70-43)74-41-28(61)23(56)35(67-13)14(5-47)68-41;1-2-4-3-1;3*1-2/h10-65H,1-9H2;1-4H2;3*1-2H3
InChIKeyGYFZIULEFFNZPW-UHFFFAOYSA-N
MW1277.36 g/mol
LogP-9.26
Rot. Bonds7

About cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol

cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol (PubChem CID 158402219) has the molecular formula C54H100O33 and a molecular weight of 1277.36 g/mol. Its IUPAC name is cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol.

Molecular Properties

Compound Namecyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol
PubChem CID158402219
Molecular FormulaC54H100O33
Molecular Weight1277.36 g/mol
Exact Mass1276.61
IUPAC Namecyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol
SMILESC1CCC1.CC.CC.CC.OCC1CC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)CC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C44H74O33.C4H8.3C2H6/c45-3-10-1-13-20(53)21(54)33(10)66-12-2-11(4-46)34(22(55)19(12)52)73-40-29(62)24(57)36(15(6-48)69-40)75-42-31(64)26(59)38(17(8-50)71-42)77-44-32(65)27(60)39(18(9-51)72-44)76-43-30(63)25(58)37(16(7-49)70-43)74-41-28(61)23(56)35(67-13)14(5-47)68-41;1-2-4-3-1;3*1-2/h10-65H,1-9H2;1-4H2;3*1-2H3
InChIKeyGYFZIULEFFNZPW-UHFFFAOYSA-N
XLogP-9.26
TPSA535.59 Ų
H-Bond Donors21
H-Bond Acceptors33
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.36
LogP ≤ 5-9.26
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1033

Analyze cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol with MolForge

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Related Compounds

5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 156626786
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,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 158888743
cyclobutane;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 158888747
(5R,10R,15R,20R,25R,30R,31R,33R,35R,36R,37R,38S,39R,41R,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;(5R,10R,15R,20R,25R,30R,35R,40R,41R,45R,47R,49R,50R,51R,53R,55R)-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;(5R,10R,15R,20R,25R,30R,35R,36R,38R,42R,44R,46R,48R)-19,20,36,37,38,39,40,44,45,46,47,48,49-tridecahydroxy-5,10,15,25,30,35,42-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,22,24,27,29,32,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-one
CID 158103389
(5R,10R,15R,16S,20R,21S,25R,26S,30R,31S,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;(5R,6S,10R,11S,15R,16S,20R,25S,30R,31R,32R,33S,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29-undecaoxaheptacyclo[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;(5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36S,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 162097552
(3S,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,35R,37R,39R,41R)-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 58663344
(1R,5R,6S,10R,11R,15R,16S,20R,21R,25R,26S,30R,31R,35R,36S,40R,41R,42R,43R,44S,45R,46R,47R,48S,49R,50R,51R,52S,53R,54R,55R,56S)-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 130342841
(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

Frequently Asked Questions

What is the IUPAC name of cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol?
The IUPAC name of cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol (CID 158402219) is cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol.
What is the SMILES notation for cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol?
The canonical SMILES for cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol is C1CCC1.CC.CC.CC.OCC1CC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)CC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol?
The InChIKey is GYFZIULEFFNZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O33.C4H8.3C2H6/c45-3-10-1-13-20(53)21(54)33(10)66-12-2-11(4-46)34(22(55)19(12)52)73-40-29(62)24(57)36(15(6-48)69-40)75-42-31(64)26(59)38(17(8-50)71-42)77-44-32(65)27(60)39(18(9-51)72-44)76-43-30(63)25(58)37(16(7-49)70-43)74-41-28(61)23(56)35(67-13)14(5-47)68-41;1-2-4-3-1;3*1-2/h10-65H,1-9H2;1-4H2;3*1-2H3.
What are the key properties of cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol?
cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol has a molecular weight of 1277.36 g/mol, XLogP of -9.26, 7 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;ethane;5,10,15,20,25,36,38-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,32-dodecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-29,30,34,35,40,41,42,43,44,45,46,47,48,49-tetradecol is sourced from PubChem (CID 158402219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).