(1S,3S,5S,7R,9R,13R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione

• ChemBase ID: 128884
• Molecular Formular: C59H88N2O17
• Molecular Mass: 1097.33322
• Monoisotopic Mass: 1096.60829937
• SMILES: O=C1C[C@@H](O)CC(=O)OC([C@@H](C)CCC(O)CC(=O)c2ccc(NC)cc2)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)[C@@H](C)O2)C[C@H]2[C@H](C)[C@@H](O)C[C@](O2)(O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C1
• Canonical SMILES: CNc1ccc(cc1)C(=O)CC(CC[C@@H](C1OC(=O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]1C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)N)C)C)O
• InChI: InChI=1S/C59H88N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-49(76-58-56(73)55(72)54(60)39(4)75-58)33-52-38(3)51(70)35-59(74,78-52)34-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)32-53(71)77-57(36)37(2)20-25-42(62)31-50(69)40-21-23-41(61-5)24-22-40/h6-19,21-24,36-39,42-44,46-49,51-52,54-58,61-64,66-68,70,72-74H,20,25-35,60H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t36-,37-,38+,39+,42?,43+,44-,46-,47+,48-,49-,51-,52-,54+,55-,56-,57?,58-,59-/m0/s1
• InChIKey: SIJFZOSSGXKJCI-CEMAPUBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,5S,7R,9R,13R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione
• IUPAC Traditional name: perimycin
• Synonyms: 4?-Amino-3?-deamino-18-decarboxy-40-demethyl-4?-deoxy-3,7-dideoxo-3,3?,7-trihydroxy-N47,18,dimethyl-5-oxocandicidin-D-cyclic-15,19-hemiacetal; Perimycin

Database IDs

• CAS Number: 62327-61-1
• PubChem SID: 162223187
• PubChem CID: 57457210
• Wikipedia Title: Perimycin

CALCULATED PROPERTIES

• Acid pKa: 11.766268
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -0.96452165
• LogD (pH = 7.4): 0.44069514
• Log P: 1.9057574
• Molar Refractivity: 302.2583 cm^3
• Polarizability: 115.97412 Å^3
• Polar Surface Area: 328.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Amorphous, golden-yellow solid
• Melting Point: Indefinite