[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate

C56H80O36 — CID 71717211

IUPAC[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)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]3CO
InChIInChI=1S/C56H80O36/c57-11-21-43-30(65)37(72)51(80-21)88-45-23(13-59)82-53(39(74)32(45)67)90-47-25(15-61)84-55(41(76)34(47)69)92-49-27(17-78-28(63)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19)85-56(42(77)35(49)70)91-48-26(16-62)83-54(40(75)33(48)68)89-46-24(14-60)81-52(38(73)31(46)66)87-44-22(12-58)79-50(86-43)36(71)29(44)64/h1-9,21-27,29-62,64-77H,10-17H2/t21-,22-,23-,24-,25-,26-,27-,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+/m0/s1
InChIKeyRATOVYPLBPBPPN-RTJRCMGNSA-N
MW1329.22 g/mol
LogP-11.77
Rot. Bonds11

About [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate

[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate (PubChem CID 71717211) has the molecular formula C56H80O36 and a molecular weight of 1329.22 g/mol. Its IUPAC name is [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate
PubChem CID71717211
Molecular FormulaC56H80O36
Molecular Weight1329.22 g/mol
Exact Mass1328.44
IUPAC Name[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)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]3CO
InChIInChI=1S/C56H80O36/c57-11-21-43-30(65)37(72)51(80-21)88-45-23(13-59)82-53(39(74)32(45)67)90-47-25(15-61)84-55(41(76)34(47)69)92-49-27(17-78-28(63)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19)85-56(42(77)35(49)70)91-48-26(16-62)83-54(40(75)33(48)68)89-46-24(14-60)81-52(38(73)31(46)66)87-44-22(12-58)79-50(86-43)36(71)29(44)64/h1-9,21-27,29-62,64-77H,10-17H2/t21-,22-,23-,24-,25-,26-,27-,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+/m0/s1
InChIKeyRATOVYPLBPBPPN-RTJRCMGNSA-N
XLogP-11.77
TPSA560.12 Ų
H-Bond Donors20
H-Bond Acceptors36
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.22
LogP ≤ 5-11.77
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1036

Analyze [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate 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,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate (CID 71717211) is [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate is O=C(Cc1ccc(-c2ccccc2)cc1)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]3CO.
What is the InChIKey of [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate?
The InChIKey is RATOVYPLBPBPPN-RTJRCMGNSA-N. The full InChI is InChI=1S/C56H80O36/c57-11-21-43-30(65)37(72)51(80-21)88-45-23(13-59)82-53(39(74)32(45)67)90-47-25(15-61)84-55(41(76)34(47)69)92-49-27(17-78-28(63)10-18-6-8-20(9-7-18)19-4-2-1-3-5-19)85-56(42(77)35(49)70)91-48-26(16-62)83-54(40(75)33(48)68)89-46-24(14-60)81-52(38(73)31(46)66)87-44-22(12-58)79-50(86-43)36(71)29(44)64/h1-9,21-27,29-62,64-77H,10-17H2/t21-,22-,23-,24-,25-,26-,27-,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+/m0/s1.
What are the key properties of [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate?
[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate has a molecular weight of 1329.22 g/mol, XLogP of -11.77, 11 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-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-10-yl]methyl 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 71717211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).