(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol

C51H96O13 — CID 171037901

IUPAC(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol
SMILESC/C(=C\CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O
InChIInChI=1S/C51H96O13/c1-37(19-12-21-39(3)24-35-63-45-44(56)43(55)42(54)40(36-52)64-45)18-11-20-38(2)22-13-25-47(6,58)26-14-27-48(7,59)28-15-29-49(8,60)30-16-31-50(9,61)32-17-33-51(10,62)34-23-41(53)46(4,5)57/h19-20,24,40-45,52-62H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1
InChIKeyLDRPOZPWSVFBHZ-MRHHDEGRSA-N
MW917.32 g/mol
LogP6.72
Rot. Bonds34

About (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol

(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol (PubChem CID 171037901) has the molecular formula C51H96O13 and a molecular weight of 917.32 g/mol. Its IUPAC name is (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol.

Molecular Properties

Compound Name(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol
PubChem CID171037901
Molecular FormulaC51H96O13
Molecular Weight917.32 g/mol
Exact Mass916.69
IUPAC Name(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol
SMILESC/C(=C\CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O
InChIInChI=1S/C51H96O13/c1-37(19-12-21-39(3)24-35-63-45-44(56)43(55)42(54)40(36-52)64-45)18-11-20-38(2)22-13-25-47(6,58)26-14-27-48(7,59)28-15-29-49(8,60)30-16-31-50(9,61)32-17-33-51(10,62)34-23-41(53)46(4,5)57/h19-20,24,40-45,52-62H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1
InChIKeyLDRPOZPWSVFBHZ-MRHHDEGRSA-N
XLogP6.72
TPSA240.99 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.32
LogP ≤ 56.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol?
The IUPAC name of (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol (CID 171037901) is (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol.
What is the SMILES notation for (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol?
The canonical SMILES for (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol is C/C(=C\CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O.
What is the InChIKey of (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol?
The InChIKey is LDRPOZPWSVFBHZ-MRHHDEGRSA-N. The full InChI is InChI=1S/C51H96O13/c1-37(19-12-21-39(3)24-35-63-45-44(56)43(55)42(54)40(36-52)64-45)18-11-20-38(2)22-13-25-47(6,58)26-14-27-48(7,59)28-15-29-49(8,60)30-16-31-50(9,61)32-17-33-51(10,62)34-23-41(53)46(4,5)57/h19-20,24,40-45,52-62H,11-18,21-23,25-36H2,1-10H3/b37-19+,38-20+,39-24+/t40-,41?,42-,43+,44+,45-,47?,48?,49?,50?,51?/m1/s1.
What are the key properties of (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol?
(26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol has a molecular weight of 917.32 g/mol, XLogP of 6.72, 34 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-26,30,34-triene-2,3,6,10,14,18,22-heptol is sourced from PubChem (CID 171037901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).