(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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

C98H152N4O68+2 — CID 135746559

IUPAC(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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
SMILESOC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3Cn1cc[n+](Cc2cccc(C[n+]3ccn(C[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)c3)c2)c1
InChIInChI=1S/C98H152N4O68/c103-13-31-73-47(119)61(133)89(147-31)163-77-35(17-107)151-93(65(137)51(77)123)167-81-39(21-111)155-97(69(141)55(81)127)169-83-41(23-113)153-95(67(139)53(83)125)165-79-37(19-109)149-91(63(135)49(79)121)161-75-33(15-105)145-87(59(131)45(75)117)157-71-29(143-85(159-73)57(129)43(71)115)11-101-6-4-99(25-101)9-27-2-1-3-28(8-27)10-100-5-7-102(26-100)12-30-72-44(116)58(130)86(144-30)160-74-32(14-104)148-90(62(134)48(74)120)164-78-36(18-108)152-94(66(138)52(78)124)168-82-40(22-112)156-98(70(142)56(82)128)170-84-42(24-114)154-96(68(140)54(84)126)166-80-38(20-110)150-92(64(136)50(80)122)162-76-34(16-106)146-88(158-72)60(132)46(76)118/h1-8,25-26,29-98,103-142H,9-24H2/q+2/t29-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1
InChIKeyIYZCLAZGHFXUOD-BTFMXNPLSA-N
MW2474.25 g/mol
LogP-28.46
Rot. Bonds20

About (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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

(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 (PubChem CID 135746559) has the molecular formula C98H152N4O68+2 and a molecular weight of 2474.25 g/mol. Its IUPAC name is (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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.

Molecular Properties

Compound Name(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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
PubChem CID135746559
Molecular FormulaC98H152N4O68+2
Molecular Weight2474.25 g/mol
Exact Mass2472.85
IUPAC Name(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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
SMILESOC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3Cn1cc[n+](Cc2cccc(C[n+]3ccn(C[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)c3)c2)c1
InChIInChI=1S/C98H152N4O68/c103-13-31-73-47(119)61(133)89(147-31)163-77-35(17-107)151-93(65(137)51(77)123)167-81-39(21-111)155-97(69(141)55(81)127)169-83-41(23-113)153-95(67(139)53(83)125)165-79-37(19-109)149-91(63(135)49(79)121)161-75-33(15-105)145-87(59(131)45(75)117)157-71-29(143-85(159-73)57(129)43(71)115)11-101-6-4-99(25-101)9-27-2-1-3-28(8-27)10-100-5-7-102(26-100)12-30-72-44(116)58(130)86(144-30)160-74-32(14-104)148-90(62(134)48(74)120)164-78-36(18-108)152-94(66(138)52(78)124)168-82-40(22-112)156-98(70(142)56(82)128)170-84-42(24-114)154-96(68(140)54(84)126)166-80-38(20-110)150-92(64(136)50(80)122)162-76-34(16-106)146-88(158-72)60(132)46(76)118/h1-8,25-26,29-98,103-142H,9-24H2/q+2/t29-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1
InChIKeyIYZCLAZGHFXUOD-BTFMXNPLSA-N
XLogP-28.46
TPSA1085.26 Ų
H-Bond Donors40
H-Bond Acceptors70
Rotatable Bonds20
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002474.25
LogP ≤ 5-28.46
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1070

Analyze (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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?
The IUPAC name of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 135746559) is (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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.
What is the SMILES notation for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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?
The canonical SMILES for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 is OC[C@@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@H]5[C@@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@H]8CO)O[C@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@H]3Cn1cc[n+](Cc2cccc(C[n+]3ccn(C[C@H]4O[C@@H]5O[C@H]6[C@H](O)[C@H](O)[C@@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@H]5O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)c3)c2)c1.
What is the InChIKey of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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?
The InChIKey is IYZCLAZGHFXUOD-BTFMXNPLSA-N. The full InChI is InChI=1S/C98H152N4O68/c103-13-31-73-47(119)61(133)89(147-31)163-77-35(17-107)151-93(65(137)51(77)123)167-81-39(21-111)155-97(69(141)55(81)127)169-83-41(23-113)153-95(67(139)53(83)125)165-79-37(19-109)149-91(63(135)49(79)121)161-75-33(15-105)145-87(59(131)45(75)117)157-71-29(143-85(159-73)57(129)43(71)115)11-101-6-4-99(25-101)9-27-2-1-3-28(8-27)10-100-5-7-102(26-100)12-30-72-44(116)58(130)86(144-30)160-74-32(14-104)148-90(62(134)48(74)120)164-78-36(18-108)152-94(66(138)52(78)124)168-82-40(22-112)156-98(70(142)56(82)128)170-84-42(24-114)154-96(68(140)54(84)126)166-80-38(20-110)150-92(64(136)50(80)122)162-76-34(16-106)146-88(158-72)60(132)46(76)118/h1-8,25-26,29-98,103-142H,9-24H2/q+2/t29-,30+,31-,32-,33-,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1.
What are the key properties of (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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?
(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 has a molecular weight of 2474.25 g/mol, XLogP of -28.46, 20 rotatable bonds, 40 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37R,38S,39S,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[3-[[3-[[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38R,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]methyl]-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 is sourced from PubChem (CID 135746559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).