[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol

C62H100O35 — CID 102472797

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol (PubChem CID 102472797) has the molecular formula C62H100O35 and a molecular weight of 1405.45 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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol
• PubChem CID: 102472797
• Molecular Formula: C62H100O35
• Molecular Weight: 1405.45 g/mol
• Exact Mass: 1404.60
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol
• SMILES: CO[C@@H]1[C@@H](OC)[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]7OCc8ccccc8CO[C@H]7[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]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
• InChI: InChI=1S/C62H100O35/c1-70-42-35-28(17-63)85-57(50(42)77-8)93-37-30(19-65)87-59(52(79-10)44(37)72-3)95-39-32(21-67)89-61(54(81-12)46(39)74-5)97-41-34(23-69)90-62(55-48(41)82-24-26-15-13-14-16-27(26)25-83-55)96-40-33(22-68)88-60(53(80-11)47(40)75-6)94-38-31(20-66)86-58(51(78-9)45(38)73-4)92-36-29(18-64)84-56(91-35)49(76-7)43(36)71-2/h13-16,28-69H,17-25H2,1-12H3/t28-,29-,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-/m1/s1
• InChIKey: LOXFGOIBBGVGLU-IQPKDVKNSA-N
• XLogP: -4.62
• TPSA: 400.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.45
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol (CID 102472797) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol is CO[C@@H]1[C@@H](OC)[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]7OCc8ccccc8CO[C@H]7[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]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO.

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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol?

The InChIKey is LOXFGOIBBGVGLU-IQPKDVKNSA-N. The full InChI is InChI=1S/C62H100O35/c1-70-42-35-28(17-63)85-57(50(42)77-8)93-37-30(19-65)87-59(52(79-10)44(37)72-3)95-39-32(21-67)89-61(54(81-12)46(39)74-5)97-41-34(23-69)90-62(55-48(41)82-24-26-15-13-14-16-27(26)25-83-55)96-40-33(22-68)88-60(53(80-11)47(40)75-6)94-38-31(20-66)86-58(51(78-9)45(38)73-4)92-36-29(18-64)84-56(91-35)49(76-7)43(36)71-2/h13-16,28-69H,17-25H2,1-12H3/t28-,29-,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-/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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol has a molecular weight of 1405.45 g/mol, XLogP of -4.62, 19 rotatable bonds, 7 hydrogen bond donors, and 35 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,34R,45S,46R,48S,49R,50S,51R,52S,53R,54S,55R,56S,57R,58S,59R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-48,49,50,51,52,53,54,55,56,57,58,59-dodecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,35,44,47-hexadecaoxadecacyclo[31.12.2.23,6.28,11.213,16.218,21.223,26.228,31.034,45.037,42]nonapentaconta-37,39,41-trien-46-yl]methanol is sourced from PubChem (CID 102472797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).