(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

C127H210O104 — CID 158103389

IUPAC(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
SMILESO=C1C2OC3[C@@H](CO)CC(OC4[C@H](O)C(O)C(OC5[C@H](O)C(O)C(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC(C1O)[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)C(O)[C@H]3O.OC[C@H]1OC2OC3[C@@H](CO)OC(OC4[C@@H](CO)OC(OC5[C@H](O)C(O)C(OC6[C@@H](CO)OC(OC7[C@H](O)C(O)C(OC1[C@H](O)C2O)O[C@@H]7CO)[C@H](O)[C@H]6O)O[C@@H]5CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O.OC[C@H]1OC2OC3[C@H](O)C(O)C(OC4[C@H](O)C(O)C(OC5[C@@H](CO)OC(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC9[C@H](O)C(O)C(OC1C(O)C2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C48H80O40.C43H70O34.C36H60O30/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58;44-2-9-1-10-17(51)18(52)31(9)72-38-26(60)20(54)33(12(4-46)67-38)74-40-28(62)22(56)35(14(6-48)69-40)76-42-30(64)24(58)37(16(8-50)71-42)77-43-29(63)23(57)36(15(7-49)70-43)75-41-27(61)21(55)34(13(5-47)68-41)73-39-25(59)19(53)32(65-10)11(3-45)66-39;37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h9-72H,1-8H2;9-25,27-59,61-64H,1-8H2;7-54H,1-6H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?;9-,10?,11-,12-,13-,14-,15-,16-,17?,18-,19-,20?,21-,22-,23-,24-,25?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?;7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21+,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m111/s1
InChIKeyFPNSXFQKFZEELE-WBCADKPSSA-N
MW3400.97 g/mol
LogP-44.82
Rot. Bonds21

About (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

(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 (PubChem CID 158103389) has the molecular formula C127H210O104 and a molecular weight of 3400.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158103389
Molecular FormulaC127H210O104
Molecular Weight3400.97 g/mol
Exact Mass3399.11
IUPAC Name(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
SMILESO=C1C2OC3[C@@H](CO)CC(OC4[C@H](O)C(O)C(OC5[C@H](O)C(O)C(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC(C1O)[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)C(O)[C@H]3O.OC[C@H]1OC2OC3[C@@H](CO)OC(OC4[C@@H](CO)OC(OC5[C@H](O)C(O)C(OC6[C@@H](CO)OC(OC7[C@H](O)C(O)C(OC1[C@H](O)C2O)O[C@@H]7CO)[C@H](O)[C@H]6O)O[C@@H]5CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O.OC[C@H]1OC2OC3[C@H](O)C(O)C(OC4[C@H](O)C(O)C(OC5[C@@H](CO)OC(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC9[C@H](O)C(O)C(OC1C(O)C2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO
InChIInChI=1S/C48H80O40.C43H70O34.C36H60O30/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58;44-2-9-1-10-17(51)18(52)31(9)72-38-26(60)20(54)33(12(4-46)67-38)74-40-28(62)22(56)35(14(6-48)69-40)76-42-30(64)24(58)37(16(8-50)71-42)77-43-29(63)23(57)36(15(7-49)70-43)75-41-27(61)21(55)34(13(5-47)68-41)73-39-25(59)19(53)32(65-10)11(3-45)66-39;37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h9-72H,1-8H2;9-25,27-59,61-64H,1-8H2;7-54H,1-6H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?;9-,10?,11-,12-,13-,14-,15-,16-,17?,18-,19-,20?,21-,22-,23-,24-,25?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?;7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21+,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m111/s1
InChIKeyFPNSXFQKFZEELE-WBCADKPSSA-N
XLogP-44.82
TPSA1649.76 Ų
H-Bond Donors62
H-Bond Acceptors104
Rotatable Bonds21
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003400.97
LogP ≤ 5-44.82
H-Bond Donors ≤ 562
H-Bond Acceptors ≤ 10104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C2OC3[C@@H](CO)CC(OC4[C@H](O)C(O)C(OC5[C@H](O)C(O)C(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC(C1O)[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)C(O)[C@H]3O.OC[C@H]1OC2OC3[C@@H](CO)OC(OC4[C@@H](CO)OC(OC5[C@H](O)C(O)C(OC6[C@@H](CO)OC(OC7[C@H](O)C(O)C(OC1[C@H](O)C2O)O[C@@H]7CO)[C@H](O)[C@H]6O)O[C@@H]5CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O.OC[C@H]1OC2OC3[C@H](O)C(O)C(OC4[C@H](O)C(O)C(OC5[C@@H](CO)OC(OC6[C@H](O)C(O)C(OC7[C@H](O)C(O)C(OC8[C@H](O)C(O)C(OC9[C@H](O)C(O)C(OC1C(O)C2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO.
What is the InChIKey of (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?
The InChIKey is FPNSXFQKFZEELE-WBCADKPSSA-N. The full InChI is InChI=1S/C48H80O40.C43H70O34.C36H60O30/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58;44-2-9-1-10-17(51)18(52)31(9)72-38-26(60)20(54)33(12(4-46)67-38)74-40-28(62)22(56)35(14(6-48)69-40)76-42-30(64)24(58)37(16(8-50)71-42)77-43-29(63)23(57)36(15(7-49)70-43)75-41-27(61)21(55)34(13(5-47)68-41)73-39-25(59)19(53)32(65-10)11(3-45)66-39;37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h9-72H,1-8H2;9-25,27-59,61-64H,1-8H2;7-54H,1-6H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24?,25?,26-,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?;9-,10?,11-,12-,13-,14-,15-,16-,17?,18-,19-,20?,21-,22-,23-,24-,25?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?;7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21+,22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3400.97 g/mol, XLogP of -44.82, 21 rotatable bonds, 62 hydrogen bond donors, and 104 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158103389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).