[2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate

C54H68O14 — CID 145435216

About [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate

[2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate (PubChem CID 145435216) has the molecular formula C54H68O14 and a molecular weight of 941.12 g/mol. Its IUPAC name is [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate.

Molecular Properties

• Compound Name: [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate
• PubChem CID: 145435216
• Molecular Formula: C54H68O14
• Molecular Weight: 941.12 g/mol
• Exact Mass: 940.46
• IUPAC Name: [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate
• SMILES: C=C1CC2CC[C@@]34CC5OC6[C@@H](OC7CCC(CC(O)CC8[C@@H](OC)C(CC(COC(=O)c9ccccc9)OC(=O)c9ccccc9)O[C@H]8CC8OC(CCC1O2)CC(C)C8=C)O[C@@H]7[C@@H]6O3)C5O4
• InChI: InChI=1S/C54H68O14/c1-29-21-35-15-17-40-30(2)22-37(60-40)19-20-54-27-45-48(67-54)49-50(66-45)51(68-54)47-41(65-49)18-16-36(62-47)23-34(55)24-39-43(26-42(61-35)31(29)3)64-44(46(39)58-4)25-38(63-53(57)33-13-9-6-10-14-33)28-59-52(56)32-11-7-5-8-12-32/h5-14,29,34-51,55H,2-3,15-28H2,1,4H3/t29?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44?,45?,46+,47-,48?,49-,50?,51-,54-/m0/s1
• InChIKey: DHNWOEUIYJGFCK-NGEJNLOISA-N
• XLogP: 6.99
• TPSA: 155.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate?

The IUPAC name of [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate (CID 145435216) is [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate.

What is the SMILES notation for [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate?

The canonical SMILES for [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate is C=C1CC2CC[C@@]34CC5OC6[C@@H](OC7CCC(CC(O)CC8[C@@H](OC)C(CC(COC(=O)c9ccccc9)OC(=O)c9ccccc9)O[C@H]8CC8OC(CCC1O2)CC(C)C8=C)O[C@@H]7[C@@H]6O3)C5O4.

What is the InChIKey of [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate?

The InChIKey is DHNWOEUIYJGFCK-NGEJNLOISA-N. The full InChI is InChI=1S/C54H68O14/c1-29-21-35-15-17-40-30(2)22-37(60-40)19-20-54-27-45-48(67-54)49-50(66-45)51(68-54)47-41(65-49)18-16-36(62-47)23-34(55)24-39-43(26-42(61-35)31(29)3)64-44(46(39)58-4)25-38(63-53(57)33-13-9-6-10-14-33)28-59-52(56)32-11-7-5-8-12-32/h5-14,29,34-51,55H,2-3,15-28H2,1,4H3/t29?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44?,45?,46+,47-,48?,49-,50?,51-,54-/m0/s1.

What are the key properties of [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate?

[2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate has a molecular weight of 941.12 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzoyloxy-3-[(1S,3S,18S,21R,31R,36S)-24-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl] benzoate is sourced from PubChem (CID 145435216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).