[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate

C38H68O11 — CID 162994090

IUPAC[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)[C@@](C)(O)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1
InChIKeyAQZJZMMXWUPXJT-FMJZPMBPSA-N
MW700.95 g/mol
LogP4.53
Rot. Bonds22

About [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate

[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate (PubChem CID 162994090) has the molecular formula C38H68O11 and a molecular weight of 700.95 g/mol. Its IUPAC name is [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate.

Molecular Properties

Compound Name[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
PubChem CID162994090
Molecular FormulaC38H68O11
Molecular Weight700.95 g/mol
Exact Mass700.48
IUPAC Name[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)[C@@](C)(O)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1
InChIKeyAQZJZMMXWUPXJT-FMJZPMBPSA-N
XLogP4.53
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 54.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate with MolForge

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Related Compounds

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CID 447386
[(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10-trienoate
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Cosmosporaside E, (rel)-
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Frequently Asked Questions

What is the IUPAC name of [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate?
The IUPAC name of [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate (CID 162994090) is [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate.
What is the SMILES notation for [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate?
The canonical SMILES for [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate is CC(=O)O[C@@H](CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CC/C=C(\C)CCC=C(C)C)[C@@](C)(O)CC/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate?
The InChIKey is AQZJZMMXWUPXJT-FMJZPMBPSA-N. The full InChI is InChI=1S/C38H68O11/c1-25(2)14-10-15-26(3)17-12-23-38(9,46)31(49-35-34(43)33(42)32(41)29(24-39)48-35)20-19-30(47-28(5)40)37(8,45)22-13-18-27(4)16-11-21-36(6,7)44/h14,17-18,29-35,39,41-46H,10-13,15-16,19-24H2,1-9H3/b26-17+,27-18+/t29-,30+,31+,32-,33+,34+,35+,37+,38-/m1/s1.
What are the key properties of [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate?
[(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate has a molecular weight of 700.95 g/mol, XLogP of 4.53, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10S,11S,14S,15R,18E)-2,10,15-trihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-6,18,22-trien-11-yl] acetate is sourced from PubChem (CID 162994090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).