[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate

C34H62O8 — CID 146682805

IUPAC[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@H](OC(C)=O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C34H62O8/c1-25(15-11-21-31(5,6)37)17-13-23-33(9,39)29(41-27(3)35)19-20-30(42-28(4)36)34(10,40)24-14-18-26(2)16-12-22-32(7,8)38/h17-18,29-30,37-40H,11-16,19-24H2,1-10H3/b25-17+,26-18+/t29-,30-,33+,34+/m0/s1
InChIKeyCAZUZUXTXAVONW-SZKNPUAUSA-N
MW598.86 g/mol
LogP6.47
Rot. Bonds21

About [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate

[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate (PubChem CID 146682805) has the molecular formula C34H62O8 and a molecular weight of 598.86 g/mol. Its IUPAC name is [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate.

Molecular Properties

Compound Name[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate
PubChem CID146682805
Molecular FormulaC34H62O8
Molecular Weight598.86 g/mol
Exact Mass598.44
IUPAC Name[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@H](OC(C)=O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C34H62O8/c1-25(15-11-21-31(5,6)37)17-13-23-33(9,39)29(41-27(3)35)19-20-30(42-28(4)36)34(10,40)24-14-18-26(2)16-12-22-32(7,8)38/h17-18,29-30,37-40H,11-16,19-24H2,1-10H3/b25-17+,26-18+/t29-,30-,33+,34+/m0/s1
InChIKeyCAZUZUXTXAVONW-SZKNPUAUSA-N
XLogP6.47
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.86
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate?
The IUPAC name of [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate (CID 146682805) is [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate.
What is the SMILES notation for [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate?
The canonical SMILES for [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate is CC(=O)O[C@@H](CC[C@H](OC(C)=O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O)[C@](C)(O)CC/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate?
The InChIKey is CAZUZUXTXAVONW-SZKNPUAUSA-N. The full InChI is InChI=1S/C34H62O8/c1-25(15-11-21-31(5,6)37)17-13-23-33(9,39)29(41-27(3)35)19-20-30(42-28(4)36)34(10,40)24-14-18-26(2)16-12-22-32(7,8)38/h17-18,29-30,37-40H,11-16,19-24H2,1-10H3/b25-17+,26-18+/t29-,30-,33+,34+/m0/s1.
What are the key properties of [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate?
[(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate has a molecular weight of 598.86 g/mol, XLogP of 6.47, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10R,11S,14S,15R,18E)-14-acetyloxy-2,10,15,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,18-dien-11-yl] acetate is sourced from PubChem (CID 146682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).