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Details

Stereochemistry ABSOLUTE
Molecular Formula C84H92N8O35
Molecular Weight 1773.6619
Optical Activity UNSPECIFIED
Defined Stereocenters 28 / 28
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of RISTOCETIN B

SMILES

COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)C5=CC(OC6=CC4=CC(O)=C6C)=C(O)C=C5)[C@H](O)C7=CC=C(OC8=CC3=CC(OC9=CC=C(C=C9)[C@H]2O[C@H]%10C[C@@H](N)[C@@H](O)[C@H](C)O%10)=C8O[C@@H]%11O[C@H](CO[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)C=C7)C%13=CC=C(O)C(=C%13)C%14=C1C=C(O)C=C%14O[C@@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%15O

InChI

InChIKey=YECWLNHQVUKZLG-LHYOAFRFSA-N
InChI=1S/C84H92N8O35/c1-28-45(97)18-35-20-46(28)122-47-19-33(9-16-44(47)96)55(86)75(109)91-60-64(100)31-5-11-38(12-6-31)120-49-21-36-22-50(74(49)127-84-72(108)69(105)66(102)52(125-84)27-117-82-70(106)67(103)63(99)30(3)119-82)121-39-13-7-32(8-14-39)73(126-53-25-42(85)62(98)29(2)118-53)61-80(114)90-59(81(115)116-4)41-23-37(94)24-48(123-83-71(107)68(104)65(101)51(26-93)124-83)54(41)40-17-34(10-15-43(40)95)56(76(110)92-61)87-78(112)58(36)88-77(111)57(35)89-79(60)113/h5-24,29-30,42,51-53,55-73,82-84,93-108H,25-27,85-86H2,1-4H3,(H,87,112)(H,88,111)(H,89,113)(H,90,114)(H,91,109)(H,92,110)/t29-,30-,42+,51+,52+,53-,55+,56+,57-,58+,59-,60+,61-,62-,63-,64+,65+,66+,67+,68-,69-,70+,71-,72+,73+,82+,83+,84-/m0/s1

HIDE SMILES / InChI

Molecular Formula C84H92N8O35
Molecular Weight 1773.6619
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 28 / 28
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
377SGF21W3
Record Status Validated (UNII)
Record Version