8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid

C53H76O16 — CID 162952509

About 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid

8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid (PubChem CID 162952509) has the molecular formula C53H76O16 and a molecular weight of 969.17 g/mol. Its IUPAC name is 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid.

Molecular Properties

• Compound Name: 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
• PubChem CID: 162952509
• Molecular Formula: C53H76O16
• Molecular Weight: 969.17 g/mol
• Exact Mass: 968.51
• IUPAC Name: 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid
• SMILES: CC(=CC(C)CCCCC(=O)O)C1OC2C=CC1OC(=O)C=CC=CC=CC1OC3CC1OC(C=CCC1OC(CC(O)C1C)C(O)C(OC1OC(CO)C(O)C(O)C1O)C=CCCC=CC2)C3C
• InChI: InChI=1S/C53H76O16/c1-31(17-14-15-23-46(56)57)27-32(2)52-41-26-25-35(63-52)18-10-6-5-7-12-20-40(68-53-51(62)50(61)49(60)45(30-54)69-53)48(59)44-28-36(55)33(3)37(65-44)21-16-22-38-34(4)42-29-43(64-38)39(66-42)19-11-8-9-13-24-47(58)67-41/h6,8-13,16,19-20,22,24-27,31,33-45,48-55,59-62H,5,7,14-15,17-18,21,23,28-30H2,1-4H3,(H,56,57)
• InChIKey: JPIZDCIUPYOPEB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 240.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.17
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid?

The IUPAC name of 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid (CID 162952509) is 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid.

What is the SMILES notation for 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid?

The canonical SMILES for 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid is CC(=CC(C)CCCCC(=O)O)C1OC2C=CC1OC(=O)C=CC=CC=CC1OC3CC1OC(C=CCC1OC(CC(O)C1C)C(O)C(OC1OC(CO)C(O)C(O)C1O)C=CCCC=CC2)C3C.

What is the InChIKey of 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid?

The InChIKey is JPIZDCIUPYOPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76O16/c1-31(17-14-15-23-46(56)57)27-32(2)52-41-26-25-35(63-52)18-10-6-5-7-12-20-40(68-53-51(62)50(61)49(60)45(30-54)69-53)48(59)44-28-36(55)33(3)37(65-44)21-16-22-38-34(4)42-29-43(64-38)39(66-42)19-11-8-9-13-24-47(58)67-41/h6,8-13,16,19-20,22,24-27,31,33-45,48-55,59-62H,5,7,14-15,17-18,21,23,28-30H2,1-4H3,(H,56,57).

What are the key properties of 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid?

8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid has a molecular weight of 969.17 g/mol, XLogP of 4.62, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[22,25-dihydroxy-21,40-dimethyl-3-oxo-26-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]-6-methylnon-7-enoic acid is sourced from PubChem (CID 162952509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).