[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate

C60H92O8 — CID 163039713

IUPAC[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C(O)C(O)C1O
InChIInChI=1S/C60H92O8/c1-12-13-14-15-16-17-18-19-20-21-22-43-54(61)66-46-53-55(62)56(63)57(64)58(67-53)68-60(10,11)45-30-42-52(7)40-28-38-50(5)36-26-34-48(3)32-24-23-31-47(2)33-25-35-49(4)37-27-39-51(6)41-29-44-59(8,9)65/h23-42,53,55-58,62-65H,12-22,43-46H2,1-11H3
InChIKeyDKOBIKXQKYQNOO-UHFFFAOYSA-N
MW941.39 g/mol
LogP13.96
Rot. Bonds32

About [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate

[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate (PubChem CID 163039713) has the molecular formula C60H92O8 and a molecular weight of 941.39 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate
PubChem CID163039713
Molecular FormulaC60H92O8
Molecular Weight941.39 g/mol
Exact Mass940.68
IUPAC Name[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1OC(OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C(O)C(O)C1O
InChIInChI=1S/C60H92O8/c1-12-13-14-15-16-17-18-19-20-21-22-43-54(61)66-46-53-55(62)56(63)57(64)58(67-53)68-60(10,11)45-30-42-52(7)40-28-38-50(5)36-26-34-48(3)32-24-23-31-47(2)33-25-35-49(4)37-27-39-51(6)41-29-44-59(8,9)65/h23-42,53,55-58,62-65H,12-22,43-46H2,1-11H3
InChIKeyDKOBIKXQKYQNOO-UHFFFAOYSA-N
XLogP13.96
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.39
LogP ≤ 513.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
CID 162887225
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate?
The IUPAC name of [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate (CID 163039713) is [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1OC(OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C(O)C(O)C1O.
What is the InChIKey of [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate?
The InChIKey is DKOBIKXQKYQNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92O8/c1-12-13-14-15-16-17-18-19-20-21-22-43-54(61)66-46-53-55(62)56(63)57(64)58(67-53)68-60(10,11)45-30-42-52(7)40-28-38-50(5)36-26-34-48(3)32-24-23-31-47(2)33-25-35-49(4)37-27-39-51(6)41-29-44-59(8,9)65/h23-42,53,55-58,62-65H,12-22,43-46H2,1-11H3.
What are the key properties of [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate?
[3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate has a molecular weight of 941.39 g/mol, XLogP of 13.96, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl)oxyoxan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 163039713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).