[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate

C45H54O12 — CID 90857381

About [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate

[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate (PubChem CID 90857381) has the molecular formula C45H54O12 and a molecular weight of 786.91 g/mol. Its IUPAC name is [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate
• PubChem CID: 90857381
• Molecular Formula: C45H54O12
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.36
• IUPAC Name: [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate
• SMILES: C=C(C)[C@]12C[C@H]3C4(COC(=O)c5ccccc5)[C@@H](O)CCCCCCC(C)[C@H]5C(C)[C@H](OC(=O)c6ccccc6)[C@]6(O)[C@@H]5[C@@]35OC4(O[C@@H]1[C@@H]5C1O[C@]1(CO)[C@@H]6O)O2
• InChI: InChI=1S/C45H54O12/c1-24(2)41-21-29-40(23-52-37(48)27-16-10-7-11-17-27)30(47)20-14-6-5-9-15-25(3)31-26(4)34(53-38(49)28-18-12-8-13-19-28)43(51)33(31)44(29)32(35(41)55-45(40,56-41)57-44)36-42(22-46,54-36)39(43)50/h7-8,10-13,16-19,25-26,29-36,39,46-47,50-51H,1,5-6,9,14-15,20-23H2,2-4H3/t25?,26?,29-,30-,31-,32+,33+,34-,35+,36?,39-,40?,41+,42-,43+,44+,45?/m0/s1
• InChIKey: PLSZEYOHODXBAR-CSDYMJRESA-N
• XLogP: 4.33
• TPSA: 173.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate?

The IUPAC name of [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate (CID 90857381) is [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate.

What is the SMILES notation for [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate?

The canonical SMILES for [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate is C=C(C)[C@]12C[C@H]3C4(COC(=O)c5ccccc5)[C@@H](O)CCCCCCC(C)[C@H]5C(C)[C@H](OC(=O)c6ccccc6)[C@]6(O)[C@@H]5[C@@]35OC4(O[C@@H]1[C@@H]5C1O[C@]1(CO)[C@@H]6O)O2.

What is the InChIKey of [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate?

The InChIKey is PLSZEYOHODXBAR-CSDYMJRESA-N. The full InChI is InChI=1S/C45H54O12/c1-24(2)41-21-29-40(23-52-37(48)27-16-10-7-11-17-27)30(47)20-14-6-5-9-15-25(3)31-26(4)34(53-38(49)28-18-12-8-13-19-28)43(51)33(31)44(29)32(35(41)55-45(40,56-41)57-44)36-42(22-46,54-36)39(43)50/h7-8,10-13,16-19,25-26,29-36,39,46-47,50-51H,1,5-6,9,14-15,20-23H2,2-4H3/t25?,26?,29-,30-,31-,32+,33+,34-,35+,36?,39-,40?,41+,42-,43+,44+,45?/m0/s1.

What are the key properties of [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate?

[(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate has a molecular weight of 786.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,6R,8S,9R,10S,18S,20S,21S,22S,23R,26S,27R)-20-benzoyloxy-10,21,22-trihydroxy-23-(hydroxymethyl)-17,19-dimethyl-6-prop-1-en-2-yl-2,4,24,28-tetraoxaoctacyclo[16.8.1.13,6.01,8.03,9.05,26.021,27.023,25]octacosan-9-yl]methyl benzoate is sourced from PubChem (CID 90857381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).