Chloroorienticin B
[CAS# 118373-81-2]

Identification

• Name: Chloroorienticin B
• Molecular Formula: C₆₆H₇₅Cl₂N₉O₂₄
• Molecular Weight: 1449.27
• CAS Registry Number: 118373-81-2
• SMILES: [C@H]49NC(=O)[C@H](NC(=O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC)CC(C)C)[C@H](O)C7=CC=C(OC3=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)C(=CC2=C3)OC6=C(Cl)C=C([C@H]4O[C@@H]5O[C@H]([C@H](O)[C@@](N)(C5)C)C)C=C6)C(=C7)Cl)CC(=O)N)C8=CC=C(O)C(=C8)C%10=C([C@H](NC9=O)C(=O)O)C=C(O)C=C%10O
• InChI: 1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1
• InChIKey: ATHQCOUEZPBNLP-JWYJDYCQSA-N

Properties

• Density: 1.657g/cm³ (Cal.)