(1''S,2S,2'S,3''S,3aS,3'aS,5R,6''S,7S,7'S,7aS,7'aS,9''S,12''S,14''R,16''R,18''S,20''S,22''R,26''R,28''S,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-tetramethyl-8'',15''-dimethylidene-2-(1,3,4-trihydroxybutyl)-decahydro-3'H-dispiro[bis(furo[3,2-b]pyran)-5,5':2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxundecacyclo[32.9.2.13,40.13,41.16,9.112,16.018,30.020,28.022,26.037,44.039,43]nonatetracontane]-32''-one

• ChemBase ID: 127644
• Molecular Formular: C60H86O19
• Molecular Mass: 1111.31344
• Monoisotopic Mass: 1110.57633053
• SMILES: OCC(O)CC(O)[C@@H]1C[C@@H]2O[C@@]3(C[C@H](C)[C@@H]2O1)C[C@H](C)[C@@H]1O[C@]2(C[C@@H]1O3)C[C@H]1O[C@H]3[C@H](C)[C@H]4OC(=O)C[C@H]5CC[C@@H]6O[C@H]7[C@H]8O[C@]9(O[C@H]([C@@H]7O[C@@H]8C9)[C@H]6O5)CC[C@H]5CC(=C)[C@H](CC[C@H]6C[C@@H](C)C(=C)[C@@H](C[C@@H]4O[C@H]3C[C@H]1O2)O6)O5
• Canonical SMILES: OCC(CC([C@@H]1C[C@H]2[C@@H](O1)[C@@H](C)C[C@@]1(O2)O[C@H]2C[C@@]3(O[C@H]2[C@H](C1)C)C[C@@H]1[C@H](O3)C[C@H]2[C@@H](O1)[C@H](C)[C@@H]1[C@@H](O2)C[C@H]2O[C@@H](CC[C@@H]3O[C@H](CC3=C)CC[C@@]34O[C@H]5[C@H]6O[C@@H](CC(=O)O1)CC[C@@H]6O[C@@H]1[C@H]5O[C@@H]([C@@H]1O3)C4)C[C@H](C2=C)C)O)O
• InChI: 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
• InChIKey: FXNFULJVOQMBCW-CGIYHSFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1''S,2S,2'S,3''S,3aS,3'aS,5R,6''S,7S,7'S,7aS,7'aS,9''S,12''S,14''R,16''R,18''S,20''S,22''R,26''R,28''S,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-tetramethyl-8'',15''-dimethylidene-2-(1,3,4-trihydroxybutyl)-decahydro-3'H-dispiro[bis(furo[3,2-b]pyran)-5,5':2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxundecacyclo[32.9.2.1^3,^4^0.1^3,^4^1.1^6,^9.1^1^2,^1^6.0^1^8,^3^0.0^2^0,^2^8.0^2^2,^2^6.0^3^7,^4^4.0^3^9,^4^3]nonatetracontane]-32''-one
• IUPAC Traditional name: halichondrin B
• Synonyms: Halichondrin B

Database IDs

• CAS Number: 103614-76-2
• PubChem SID: 162221962
• PubChem CID: 25092375
• Chemspider ID: 10256208
• Wikipedia Title: Halichondrin_B

CALCULATED PROPERTIES

• Acid pKa: 13.854806
• H Acceptors: 18
• H Donor: 3
• LogD (pH = 5.5): 4.5035887
• LogD (pH = 7.4): 4.5035887
• Log P: 4.5035887
• Molar Refractivity: 273.2006 cm^3
• Polarizability: 112.40092 Å^3
• Polar Surface Area: 216.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false