(1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol

C55H76O14 — CID 71454797

About (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol

(1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol (PubChem CID 71454797) has the molecular formula C55H76O14 and a molecular weight of 961.20 g/mol. Its IUPAC name is (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol.

Molecular Properties

• Compound Name: (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol
• PubChem CID: 71454797
• Molecular Formula: C55H76O14
• Molecular Weight: 961.20 g/mol
• Exact Mass: 960.52
• IUPAC Name: (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol
• SMILES: C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@]8(C)CC[C@@H]9O[C@H](CO)[C@@H](O)C[C@H]9O[C@H]8C[C@H]7O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
• InChI: InChI=1S/C55H76O14/c1-53-18-14-35-40(22-34(57)49(29-56)63-35)64-50(53)27-44-47(68-53)24-42-37(60-44)16-20-55(3)52(66-42)28-45-48(69-55)25-41-36(61-45)15-19-54(2)51(65-41)26-43-46(67-54)23-39(59-31-33-12-8-5-9-13-33)38(62-43)17-21-58-30-32-10-6-4-7-11-32/h4-13,34-52,56-57H,14-31H2,1-3H3/t34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+/m0/s1
• InChIKey: BWCKHCYDQYRSRY-NXTOMJORSA-N
• XLogP: 6.45
• TPSA: 151.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.20
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol?

The IUPAC name of (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol (CID 71454797) is (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol.

What is the SMILES notation for (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol?

The canonical SMILES for (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol is C[C@@]12CC[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@]8(C)CC[C@@H]9O[C@H](CO)[C@@H](O)C[C@H]9O[C@H]8C[C@H]7O[C@H]6CC[C@@]5(C)O[C@H]4C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2.

What is the InChIKey of (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol?

The InChIKey is BWCKHCYDQYRSRY-NXTOMJORSA-N. The full InChI is InChI=1S/C55H76O14/c1-53-18-14-35-40(22-34(57)49(29-56)63-35)64-50(53)27-44-47(68-53)24-42-37(60-44)16-20-55(3)52(66-42)28-45-48(69-55)25-41-36(61-45)15-19-54(2)51(65-41)26-43-46(67-54)23-39(59-31-33-12-8-5-9-13-33)38(62-43)17-21-58-30-32-10-6-4-7-11-32/h4-13,34-52,56-57H,14-31H2,1-3H3/t34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+/m0/s1.

What are the key properties of (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol?

(1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol has a molecular weight of 961.20 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S,7R,10S,12R,13S,15R,17S,19R,21S,24R,26S,28R,30S,32R,34S,35R,37S,39R,42S,44R)-12-(hydroxymethyl)-7,24,39-trimethyl-35-phenylmethoxy-34-(2-phenylmethoxyethyl)-2,6,11,16,20,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,21.05,19.07,17.010,15.026,44.028,42.030,39.032,37]pentatetracontan-13-ol is sourced from PubChem (CID 71454797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).