[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate

C50H70O31 — CID 71717823

IUPAC[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-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]1[C@H](O)[C@@H]2O)O[C@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO
InChIInChI=1S/C50H70O31/c51-11-20-39-27(57)33(63)45(70-20)77-40-21(12-52)72-47(35(65)29(40)59)79-42-23(14-54)74-49(37(67)31(42)61)81-44-25(16-69-26(56)10-17-6-8-19(9-7-17)18-4-2-1-3-5-18)75-50(38(68)32(44)62)80-43-24(15-55)73-48(36(66)30(43)60)78-41-22(13-53)71-46(76-39)34(64)28(41)58/h1-9,20-25,27-55,57-68H,10-16H2/t20-,21-,22-,23-,24-,25-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+/m0/s1
InChIKeyWTSZJXDAFSHXLX-OCYBKFCESA-N
MW1167.08 g/mol
LogP-9.59
Rot. Bonds10

About [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate

[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate (PubChem CID 71717823) has the molecular formula C50H70O31 and a molecular weight of 1167.08 g/mol. Its IUPAC name is [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate
PubChem CID71717823
Molecular FormulaC50H70O31
Molecular Weight1167.08 g/mol
Exact Mass1166.39
IUPAC Name[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-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]1[C@H](O)[C@@H]2O)O[C@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@H]4CO)O[C@H]3CO
InChIInChI=1S/C50H70O31/c51-11-20-39-27(57)33(63)45(70-20)77-40-21(12-52)72-47(35(65)29(40)59)79-42-23(14-54)74-49(37(67)31(42)61)81-44-25(16-69-26(56)10-17-6-8-19(9-7-17)18-4-2-1-3-5-18)75-50(38(68)32(44)62)80-43-24(15-55)73-48(36(66)30(43)60)78-41-22(13-53)71-46(76-39)34(64)28(41)58/h1-9,20-25,27-55,57-68H,10-16H2/t20-,21-,22-,23-,24-,25-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+/m0/s1
InChIKeyWTSZJXDAFSHXLX-OCYBKFCESA-N
XLogP-9.59
TPSA480.97 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.08
LogP ≤ 5-9.59
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Analyze [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-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,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate (CID 71717823) is [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-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]1[C@H](O)[C@@H]2O)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,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate?
The InChIKey is WTSZJXDAFSHXLX-OCYBKFCESA-N. The full InChI is InChI=1S/C50H70O31/c51-11-20-39-27(57)33(63)45(70-20)77-40-21(12-52)72-47(35(65)29(40)59)79-42-23(14-54)74-49(37(67)31(42)61)81-44-25(16-69-26(56)10-17-6-8-19(9-7-17)18-4-2-1-3-5-18)75-50(38(68)32(44)62)80-43-24(15-55)73-48(36(66)30(43)60)78-41-22(13-53)71-46(76-39)34(64)28(41)58/h1-9,20-25,27-55,57-68H,10-16H2/t20-,21-,22-,23-,24-,25-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+/m0/s1.
What are the key properties of [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate?
[(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate has a molecular weight of 1167.08 g/mol, XLogP of -9.59, 10 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6S,8R,10S,11S,13S,15S,16S,18R,20S,21S,23R,25S,26S,28R,30S,31R,32S,33R,34S,35R,36S,37R,38S,39R,40S,41R,42S)-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,15,20,25,30-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 71717823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).