(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C56H86O9 — CID 102060411

IUPAC(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O
InChIInChI=1S/C56H86O9/c1-40(23-17-25-42(3)27-19-29-44(5)31-33-46(55(11,12)62)35-37-53(7,8)61)21-15-16-22-41(2)24-18-26-43(4)28-20-30-45(6)32-34-47(56(13,14)63)36-38-54(9,10)65-52-51(60)50(59)49(58)48(39-57)64-52/h15-34,46-52,57-63H,35-39H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47?,48-,49-,50+,51-,52+/m1/s1
InChIKeyPOVGDUDBCMCUCT-JCWMRIBYSA-N
MW903.30 g/mol
LogP10.26
Rot. Bonds25

About (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102060411) has the molecular formula C56H86O9 and a molecular weight of 903.30 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102060411
Molecular FormulaC56H86O9
Molecular Weight903.30 g/mol
Exact Mass902.63
IUPAC Name(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O
InChIInChI=1S/C56H86O9/c1-40(23-17-25-42(3)27-19-29-44(5)31-33-46(55(11,12)62)35-37-53(7,8)61)21-15-16-22-41(2)24-18-26-43(4)28-20-30-45(6)32-34-47(56(13,14)63)36-38-54(9,10)65-52-51(60)50(59)49(58)48(39-57)64-52/h15-34,46-52,57-63H,35-39H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47?,48-,49-,50+,51-,52+/m1/s1
InChIKeyPOVGDUDBCMCUCT-JCWMRIBYSA-N
XLogP10.26
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.30
LogP ≤ 510.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102060411) is (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C(CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is POVGDUDBCMCUCT-JCWMRIBYSA-N. The full InChI is InChI=1S/C56H86O9/c1-40(23-17-25-42(3)27-19-29-44(5)31-33-46(55(11,12)62)35-37-53(7,8)61)21-15-16-22-41(2)24-18-26-43(4)28-20-30-45(6)32-34-47(56(13,14)63)36-38-54(9,10)65-52-51(60)50(59)49(58)48(39-57)64-52/h15-34,46-52,57-63H,35-39H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47?,48-,49-,50+,51-,52+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 903.30 g/mol, XLogP of 10.26, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(5S,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-35-hydroxy-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102060411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).