3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid

C60H94O16 — CID 73109836

About 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid

3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid (PubChem CID 73109836) has the molecular formula C60H94O16 and a molecular weight of 1071.40 g/mol. Its IUPAC name is 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
• PubChem CID: 73109836
• Molecular Formula: C60H94O16
• Molecular Weight: 1071.40 g/mol
• Exact Mass: 1070.65
• IUPAC Name: 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
• SMILES: C=C1CC2OC3C(CC2(C)OC1CC(C)=CC(C)CO)OC1CC2OC4CCC5OC6CC7OC(CC(O)CC8CC(C)C(C(C)CC(=O)O)O8)C(C)(O)CCC7OC6(C)CC5(C)OC4CC=CC(C)C2OC1(C)C3O
• InChI: InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)
• InChIKey: PLNXKBYHTXJJIY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 210.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.40
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid?

The IUPAC name of 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid (CID 73109836) is 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid.

What is the SMILES notation for 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid?

The canonical SMILES for 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid is C=C1CC2OC3C(CC2(C)OC1CC(C)=CC(C)CO)OC1CC2OC4CCC5OC6CC7OC(CC(O)CC8CC(C)C(C(C)CC(=O)O)O8)C(C)(O)CCC7OC6(C)CC5(C)OC4CC=CC(C)C2OC1(C)C3O.

What is the InChIKey of 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid?

The InChIKey is PLNXKBYHTXJJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64).

What are the key properties of 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid?

3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid has a molecular weight of 1071.40 g/mol, XLogP of 7.23, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[17,34-dihydroxy-11-(5-hydroxy-2,4-dimethylpent-2-enyl)-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid is sourced from PubChem (CID 73109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).