U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry UNKNOWN
Molecular Formula C56H40O13
Molecular Weight 920.909
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AMURENSIN K

SMILES

[H][C@]12[C@H](OC3=CC(O)=CC([C@@H]([C@@H](C4=CC=C(O)C=C4)C5=C(O)C=C(O)C=C15)C6=CC(=CC=C6O)C7=CC8=C(O7)C(O)=CC9=C8[C@@H]([C@H](O9)C%10=CC=C(O)C=C%10)C%11=CC(O)=CC(O)=C%11)=C23)C%12=CC=C(O)C=C%12

InChI

InChIKey=KYCWATKXJOSHQR-KPXHRNBCSA-N
InChI=1S/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)11-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H/t47-,48+,49+,53+,54-,55-/m1/s1

HIDE SMILES / InChI

Molecular Formula C56H40O13
Molecular Weight 920.909
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
37E366SR4Q
Record Status Validated (UNII)
Record Version