[(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

C53H74O11 — CID 162962260

About [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

[(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate (PubChem CID 162962260) has the molecular formula C53H74O11 and a molecular weight of 887.16 g/mol. Its IUPAC name is [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
• PubChem CID: 162962260
• Molecular Formula: C53H74O11
• Molecular Weight: 887.16 g/mol
• Exact Mass: 886.52
• IUPAC Name: [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
• SMILES: C=C(C)[C@@]12O[C@]3(C=CC=CCCCCC)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/t38-,40+,42+,44+,45-,46-,48+,49-,50+,51+,52+,53+/m1/s1
• InChIKey: RVYDSMXGZPSDMF-CNEZRFEMSA-N
• XLogP: 9.74
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.16
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate?

The IUPAC name of [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate (CID 162962260) is [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate.

What is the SMILES notation for [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate?

The canonical SMILES for [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate is C=C(C)[C@@]12O[C@]3(C=CC=CCCCCC)O[C@@H]1[C@@H]1[C@H]4O[C@@]4(COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@]4(O)C(=O)C(C)=C[C@@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate?

The InChIKey is RVYDSMXGZPSDMF-CNEZRFEMSA-N. The full InChI is InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42,44-46,48,57-58H,3,7-21,23,28,32,35H2,1-2,4-6H3/t38-,40+,42+,44+,45-,46-,48+,49-,50+,51+,52+,53+/m1/s1.

What are the key properties of [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate?

[(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate has a molecular weight of 887.16 g/mol, XLogP of 9.74, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,7R,8S,10R,11S,12R,14R,16S,17S,18R)-8-(hexadecanoyloxymethyl)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate is sourced from PubChem (CID 162962260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).