Halichondrin B

C60H86O19 — CID 5488895

IUPAC—
SMILESC=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@H]%12O[C@]%13(C[C@@H](C)[C@@H]%14O[C@H]([C@@H](O)C[C@@H](O)CO)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H]6O3)[C@H]5O4
InChIInChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,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-,47-,49+,50+,51+,52-,53+,54+,55+,56-,57-,58-,59-,60+/m1/s1
InChIKeyFXNFULJVOQMBCW-CBKILIBGSA-N
MW1111.33 g/mol
LogP4.93
Rot. Bonds4

About Halichondrin B

Halichondrin B (PubChem CID 5488895) has the molecular formula C60H86O19 and a molecular weight of 1111.33 g/mol.

Molecular Properties

Compound NameHalichondrin B
PubChem CID5488895
Molecular FormulaC60H86O19
Molecular Weight1111.33 g/mol
Exact Mass1110.58
IUPAC Name—
SMILESC=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@H]%12O[C@]%13(C[C@@H](C)[C@@H]%14O[C@H]([C@@H](O)C[C@@H](O)CO)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H]6O3)[C@H]5O4
InChIInChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,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-,47-,49+,50+,51+,52-,53+,54+,55+,56-,57-,58-,59-,60+/m1/s1
InChIKeyFXNFULJVOQMBCW-CBKILIBGSA-N
XLogP4.93
TPSA216.21 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.33
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Halichondrin B?
The IUPAC name of Halichondrin B (CID 5488895) is not available.
What is the SMILES notation for Halichondrin B?
The canonical SMILES for Halichondrin B is C=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](C)[C@@H]9O[C@@H]%10C[C@]%11(C[C@H]%12O[C@]%13(C[C@@H](C)[C@@H]%14O[C@H]([C@@H](O)C[C@@H](O)CO)C[C@@H]%14O%13)C[C@H](C)[C@@H]%12O%11)O[C@@H]%10C[C@@H]9O[C@H]8C[C@H]8O[C@H](CC[C@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@H]6O3)[C@H]5O4.
What is the InChIKey of Halichondrin B?
The InChIKey is FXNFULJVOQMBCW-CBKILIBGSA-N. The full InChI is InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,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-,47-,49+,50+,51+,52-,53+,54+,55+,56-,57-,58-,59-,60+/m1/s1.
What are the key properties of Halichondrin B?
Halichondrin B has a molecular weight of 1111.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for Halichondrin B is sourced from PubChem (CID 5488895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).