Halichondrin C

C60H86O20 — CID 57333215

About Halichondrin C

Halichondrin C (PubChem CID 57333215) has the molecular formula C60H86O20 and a molecular weight of 1127.33 g/mol.

Molecular Properties

• Compound Name: Halichondrin C
• PubChem CID: 57333215
• Molecular Formula: C60H86O20
• Molecular Weight: 1127.33 g/mol
• Exact Mass: 1126.57
• IUPAC Name: —
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@@]5(O)O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@H]4O[C@H]5C[C@]6(C[C@@H]7O[C@@]8(C[C@@H](C)[C@H]7O6)C[C@H](C)[C@@H]6O[C@@H]([C@H](O)C[C@H](O)CO)C[C@H]6O8)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C
• InChI: InChI=1S/C60H86O20/c1-26-13-33-7-9-37-27(2)14-35(66-37)11-12-57-25-60(65)56(80-57)55-54(79-60)53(78-57)52-38(70-55)10-8-34(68-52)16-47(64)73-51-31(6)50-43(69-42(51)17-39(67-33)30(26)5)19-41-45(72-50)22-59(74-41)23-46-49(77-59)29(4)21-58(76-46)20-28(3)48-44(75-58)18-40(71-48)36(63)15-32(62)24-61/h26,28-29,31-46,48-56,61-63,65H,2,5,7-25H2,1,3-4,6H3/t26-,28-,29+,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59-,60+/m0/s1
• InChIKey: YRFGXHUJNOHXQO-JBJWGCMXSA-N
• XLogP: 4.25
• TPSA: 236.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.33
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Halichondrin C?

The IUPAC name of Halichondrin C (CID 57333215) is not available.

What is the SMILES notation for Halichondrin C?

The canonical SMILES for Halichondrin C is C=C1C[C@@H]2CC[C@@]34C[C@@]5(O)O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@@H]3O[C@@H]6[C@@H]5O4)CC(=O)O[C@@H]3[C@H](C)[C@H]4O[C@H]5C[C@]6(C[C@@H]7O[C@@]8(C[C@@H](C)[C@H]7O6)C[C@H](C)[C@@H]6O[C@@H]([C@H](O)C[C@H](O)CO)C[C@H]6O8)O[C@@H]5C[C@@H]4O[C@H]3C[C@H]3O[C@H](CC[C@@H]1O2)C[C@H](C)C3=C.

What is the InChIKey of Halichondrin C?

The InChIKey is YRFGXHUJNOHXQO-JBJWGCMXSA-N. The full InChI is InChI=1S/C60H86O20/c1-26-13-33-7-9-37-27(2)14-35(66-37)11-12-57-25-60(65)56(80-57)55-54(79-60)53(78-57)52-38(70-55)10-8-34(68-52)16-47(64)73-51-31(6)50-43(69-42(51)17-39(67-33)30(26)5)19-41-45(72-50)22-59(74-41)23-46-49(77-59)29(4)21-58(76-46)20-28(3)48-44(75-58)18-40(71-48)36(63)15-32(62)24-61/h26,28-29,31-46,48-56,61-63,65H,2,5,7-25H2,1,3-4,6H3/t26-,28-,29+,31+,32-,33+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59-,60+/m0/s1.

What are the key properties of Halichondrin C?

Halichondrin C has a molecular weight of 1127.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Halichondrin C is sourced from PubChem (CID 57333215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).