[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate

C62H90O41 — CID 71718462

IUPAC[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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]9[C@H](O)[C@H](O)[C@@H](O[C@H]1[C@H](O)[C@@H]2O)O[C@H]9CO)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/C62H90O41/c63-11-22-47-31(71)39(79)55(88-22)97-48-23(12-64)90-57(41(81)33(48)73)99-50-25(14-66)92-59(43(83)35(50)75)101-52-27(16-68)94-61(45(85)37(52)77)103-54-29(18-87-30(70)10-19-6-8-21(9-7-19)20-4-2-1-3-5-20)95-62(46(86)38(54)78)102-53-28(17-69)93-60(44(84)36(53)76)100-51-26(15-67)91-58(42(82)34(51)74)98-49-24(13-65)89-56(96-47)40(80)32(49)72/h1-9,22-29,31-69,71-86H,10-18H2/t22-,23-,24-,25-,26-,27-,28-,29-,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+/m0/s1
InChIKeyHGZSJMWIYKIPIK-OWGSPRERSA-N
MW1491.36 g/mol
LogP-13.95
Rot. Bonds12

About [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate (PubChem CID 71718462) has the molecular formula C62H90O41 and a molecular weight of 1491.36 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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate
PubChem CID71718462
Molecular FormulaC62H90O41
Molecular Weight1491.36 g/mol
Exact Mass1490.50
IUPAC Name[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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]9[C@H](O)[C@H](O)[C@@H](O[C@H]1[C@H](O)[C@@H]2O)O[C@H]9CO)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/C62H90O41/c63-11-22-47-31(71)39(79)55(88-22)97-48-23(12-64)90-57(41(81)33(48)73)99-50-25(14-66)92-59(43(83)35(50)75)101-52-27(16-68)94-61(45(85)37(52)77)103-54-29(18-87-30(70)10-19-6-8-21(9-7-19)20-4-2-1-3-5-20)95-62(46(86)38(54)78)102-53-28(17-69)93-60(44(84)36(53)76)100-51-26(15-67)91-58(42(82)34(51)74)98-49-24(13-65)89-56(96-47)40(80)32(49)72/h1-9,22-29,31-69,71-86H,10-18H2/t22-,23-,24-,25-,26-,27-,28-,29-,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+/m0/s1
InChIKeyHGZSJMWIYKIPIK-OWGSPRERSA-N
XLogP-13.95
TPSA639.27 Ų
H-Bond Donors23
H-Bond Acceptors41
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.36
LogP ≤ 5-13.95
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1041

Analyze [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate (CID 71718462) is [(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31S,33R,35S,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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]9[C@H](O)[C@H](O)[C@@H](O[C@H]1[C@H](O)[C@@H]2O)O[C@H]9CO)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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate?
The InChIKey is HGZSJMWIYKIPIK-OWGSPRERSA-N. The full InChI is InChI=1S/C62H90O41/c63-11-22-47-31(71)39(79)55(88-22)97-48-23(12-64)90-57(41(81)33(48)73)99-50-25(14-66)92-59(43(83)35(50)75)101-52-27(16-68)94-61(45(85)37(52)77)103-54-29(18-87-30(70)10-19-6-8-21(9-7-19)20-4-2-1-3-5-20)95-62(46(86)38(54)78)102-53-28(17-69)93-60(44(84)36(53)76)100-51-26(15-67)91-58(42(82)34(51)74)98-49-24(13-65)89-56(96-47)40(80)32(49)72/h1-9,22-29,31-69,71-86H,10-18H2/t22-,23-,24-,25-,26-,27-,28-,29-,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+/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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate has a molecular weight of 1491.36 g/mol, XLogP of -13.95, 12 rotatable bonds, 23 hydrogen bond donors, and 41 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,36S,38R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R,50S,51R,52S,53R,54S,55R,56S)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(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]hexapentacontan-20-yl]methyl 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 71718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).