(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6,11,15,19,23-hexamethyl-6-(12-methyl-1-oxotetradec-3-en-2-yl)tetracosa-2,4,8,10,12,14,16,18,22-nonaenoate

• ChemBase ID: 129613
• Molecular Formular: C51H78O8
• Molecular Mass: 819.16022
• Monoisotopic Mass: 818.56966946
• SMILES: O=C(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C(=C\C=C\C(C)(C/C=C/C=C(/C=C/C=C(/C=C/C=C(\C)/CCC=C(C)C)\C)\C)C(/C=C/CCCCCCCC(C)CC)C=O)/C
• Canonical SMILES: CCC(CCCCCCC/C=C/C(C(/C=C/C=C(\C(=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C)(C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)C)C=O)C
• InChI: InChI=1S/C51H78O8/c1-10-39(4)25-16-14-12-11-13-15-17-33-44(36-52)51(9,35-23-32-43(8)49(57)59-50-48(56)47(55)46(54)45(37-53)58-50)34-19-18-26-40(5)28-21-30-42(7)31-22-29-41(6)27-20-24-38(2)3/h17-19,21-24,26,28-33,35-36,39,44-48,50,53-56H,10-16,20,25,27,34,37H2,1-9H3/t39?,44?,45-,46-,47+,48-,50-,51?/m1/s1
• InChIKey: ZGBLADNGFNFPBV-XOUYJDAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6,11,15,19,23-hexamethyl-6-(12-methyl-1-oxotetradec-3-en-2-yl)tetracosa-2,4,8,10,12,14,16,18,22-nonaenoate
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6,11,15,19,23-hexamethyl-6-(12-methyl-1-oxotetradec-3-en-2-yl)tetracosa-2,4,8,10,12,14,16,18,22-nonaenoate
• Synonyms: Staphyloxanthin

Database IDs

• CAS Number: 71869-01-7
• PubChem SID: 162223903
• PubChem CID: 71308277; 24892781
• Chemspider ID: 4947803
• Wikipedia Title: Staphyloxanthin

CALCULATED PROPERTIES

• Acid pKa: 12.195722
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 11.160959
• LogD (pH = 7.4): 11.160953
• Log P: 11.160959
• Molar Refractivity: 253.0494 cm^3
• Polarizability: 95.54531 Å^3
• Polar Surface Area: 133.52 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false