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

C70H124O40 — CID 10441604

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

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol (PubChem CID 10441604) has the molecular formula C70H124O40 and a molecular weight of 1605.72 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol
• PubChem CID: 10441604
• Molecular Formula: C70H124O40
• Molecular Weight: 1605.72 g/mol
• Exact Mass: 1604.77
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol
• SMILES: 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]9CO)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4CO)O[C@@H]3COC
• InChI: InChI=1S/C70H124O40/c1-73-25-33-41-49(81-9)59(91-19)67(99-33)107-43-35(27-75-3)97-65(57(89-17)51(43)83-11)103-39-31(23-71)96-64(56(88-16)47(39)79-7)106-42-34(26-74-2)100-68(60(92-20)50(42)82-10)109-45-37(29-77-5)102-70(62(94-22)53(45)85-13)110-46-38(30-78-6)101-69(61(93-21)54(46)86-14)108-44-36(28-76-4)98-66(58(90-18)52(44)84-12)104-40-32(24-72)95-63(105-41)55(87-15)48(40)80-8/h31-72H,23-30H2,1-22H3/t31-,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-/m1/s1
• InChIKey: KCTUJZYMVOGSSP-QZJCFOGDSA-N
• XLogP: -3.02
• TPSA: 391.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1605.72
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol (CID 10441604) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol 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]9CO)O[C@@H]8COC)O[C@@H]7COC)O[C@@H]6COC)O[C@@H]5COC)O[C@@H]4CO)O[C@@H]3COC.

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol?

The InChIKey is KCTUJZYMVOGSSP-QZJCFOGDSA-N. The full InChI is InChI=1S/C70H124O40/c1-73-25-33-41-49(81-9)59(91-19)67(99-33)107-43-35(27-75-3)97-65(57(89-17)51(43)83-11)103-39-31(23-71)96-64(56(88-16)47(39)79-7)106-42-34(26-74-2)100-68(60(92-20)50(42)82-10)109-45-37(29-77-5)102-70(62(94-22)53(45)85-13)110-46-38(30-78-6)101-69(61(93-21)54(46)86-14)108-44-36(28-76-4)98-66(58(90-18)52(44)84-12)104-40-32(24-72)95-63(105-41)55(87-15)48(40)80-8/h31-72H,23-30H2,1-22H3/t31-,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-/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol has a molecular weight of 1605.72 g/mol, XLogP of -3.02, 30 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,38R,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R,55S,56R)-40-(hydroxymethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecamethoxy-5,10,15,20,30,35-hexakis(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]hexapentacontan-25-yl]methanol is sourced from PubChem (CID 10441604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).