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

C38H66O10 — CID 162905958

IUPAC[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-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)CCC=C(C)C
InChIInChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31+,32+,33-,34+,35+,36+,37+,38-/m1/s1
InChIKeyIULXNECTRWHKDM-FMSKGJPPSA-N
MW682.94 g/mol
LogP5.33
Rot. Bonds21

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

[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate (PubChem CID 162905958) has the molecular formula C38H66O10 and a molecular weight of 682.94 g/mol. Its IUPAC name is [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate
PubChem CID162905958
Molecular FormulaC38H66O10
Molecular Weight682.94 g/mol
Exact Mass682.47
IUPAC Name[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-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)CCC=C(C)C
InChIInChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31+,32+,33-,34+,35+,36+,37+,38-/m1/s1
InChIKeyIULXNECTRWHKDM-FMSKGJPPSA-N
XLogP5.33
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate?
The IUPAC name of [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate (CID 162905958) is [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate.
What is the SMILES notation for [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate?
The canonical SMILES for [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-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)CCC=C(C)C.
What is the InChIKey of [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate?
The InChIKey is IULXNECTRWHKDM-FMSKGJPPSA-N. The full InChI is InChI=1S/C38H66O10/c1-25(2)14-10-16-27(5)18-12-22-37(8,44)31(46-29(7)40)20-21-32(48-36-35(43)34(42)33(41)30(24-39)47-36)38(9,45)23-13-19-28(6)17-11-15-26(3)4/h14-15,18-19,30-36,39,41-45H,10-13,16-17,20-24H2,1-9H3/b27-18+,28-19+/t30-,31+,32+,33-,34+,35+,36+,37+,38-/m1/s1.
What are the key properties of [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate?
[(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate has a molecular weight of 682.94 g/mol, XLogP of 5.33, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10S,11S,14S,15R,18E)-10,15-dihydroxy-2,6,10,15,19,23-hexamethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-2,6,18,22-tetraen-11-yl] acetate is sourced from PubChem (CID 162905958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).