(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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

C72H128O40 — CID 6518169

IUPAC(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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
SMILESCOC[C@H]1O[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,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+/m1/s1
InChIKeyJOHZOQCMGQMKML-UCQHMBSKSA-N
MW1633.78 g/mol
LogP-1.71
Rot. Bonds32

About (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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

(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 (PubChem CID 6518169) has the molecular formula C72H128O40 and a molecular weight of 1633.78 g/mol. Its IUPAC name is (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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.

Molecular Properties

Compound Name(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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
PubChem CID6518169
Molecular FormulaC72H128O40
Molecular Weight1633.78 g/mol
Exact Mass1632.80
IUPAC Name(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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
SMILESCOC[C@H]1O[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC
InChIInChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,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+/m1/s1
InChIKeyJOHZOQCMGQMKML-UCQHMBSKSA-N
XLogP-1.71
TPSA369.20 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001633.78
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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?
The IUPAC name of (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 (CID 6518169) is (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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.
What is the SMILES notation for (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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?
The canonical SMILES for (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 is COC[C@H]1O[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@H](O[C@H]9[C@H](OC)[C@@H](OC)[C@H](O[C@H]1[C@H](OC)[C@H]2OC)O[C@@H]9COC)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4COC)O[C@@H]3COC.
What is the InChIKey of (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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?
The InChIKey is JOHZOQCMGQMKML-UCQHMBSKSA-N. The full InChI is InChI=1S/C72H128O40/c1-73-25-33-41-49(81-9)57(89-17)65(97-33)106-42-34(26-74-2)99-67(59(91-19)50(42)82-10)108-44-36(28-76-4)101-69(61(93-21)52(44)84-12)110-46-38(30-78-6)103-71(63(95-23)54(46)86-14)112-48-40(32-80-8)104-72(64(96-24)56(48)88-16)111-47-39(31-79-7)102-70(62(94-22)55(47)87-15)109-45-37(29-77-5)100-68(60(92-20)53(45)85-13)107-43-35(27-75-3)98-66(105-41)58(90-18)51(43)83-11/h33-72H,25-32H2,1-24H3/t33-,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+/m1/s1.
What are the key properties of (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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?
(1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 has a molecular weight of 1633.78 g/mol, XLogP of -1.71, 32 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,8S,10R,11R,13S,15R,16R,18S,20R,21R,23S,25R,26R,28S,30R,31R,33S,35R,36R,38S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,25,30,35,40-octakis(methoxymethyl)-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 is sourced from PubChem (CID 6518169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).