[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate

C32H56O6 — CID 24801587

IUPAC[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3/b24-13+,25-14+,26-17+,27-18+/t29-,30-,32-/m1/s1
InChIKeyNEHIFLHZEGCZTI-NTLCQBNCSA-N
MW536.79 g/mol
LogP6.48
Rot. Bonds19

About [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate

[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate (PubChem CID 24801587) has the molecular formula C32H56O6 and a molecular weight of 536.79 g/mol. Its IUPAC name is [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate.

Molecular Properties

Compound Name[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
PubChem CID24801587
Molecular FormulaC32H56O6
Molecular Weight536.79 g/mol
Exact Mass536.41
IUPAC Name[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
SMILESCC(=O)OC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O
InChIInChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3/b24-13+,25-14+,26-17+,27-18+/t29-,30-,32-/m1/s1
InChIKeyNEHIFLHZEGCZTI-NTLCQBNCSA-N
XLogP6.48
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate?
The IUPAC name of [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate (CID 24801587) is [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate.
What is the SMILES notation for [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate?
The canonical SMILES for [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate is CC(=O)OC[C@@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O.
What is the InChIKey of [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate?
The InChIKey is NEHIFLHZEGCZTI-NTLCQBNCSA-N. The full InChI is InChI=1S/C32H56O6/c1-24(15-11-17-26(3)19-21-29(34)31(6,7)36)13-9-10-14-25(2)16-12-18-27(4)20-22-30(35)32(8,37)23-38-28(5)33/h13-14,17-18,29-30,34-37H,9-12,15-16,19-23H2,1-8H3/b24-13+,25-14+,26-17+,27-18+/t29-,30-,32-/m1/s1.
What are the key properties of [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate?
[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate has a molecular weight of 536.79 g/mol, XLogP of 6.48, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate is sourced from PubChem (CID 24801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).