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

Details

Stereochemistry ABSOLUTE
Molecular Formula C45H38O18
Molecular Weight 866.7724
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ARECATANNIN B1

SMILES

[H][C@@]1(OC2=CC(O)=C(C(O)=C2C[C@@H]1O)[C@]3([H])[C@@H](O)[C@]([H])(OC4=C(C(O)=CC(O)=C34)[C@]5([H])[C@@H](O)[C@]([H])(OC6=CC(O)=CC(O)=C56)C7=CC(O)=C(O)C=C7)C8=CC(O)=C(O)C=C8)C9=CC(O)=C(O)C=C9

InChI

InChIKey=PBYRKMXDROOXMU-XKDUFCMJSA-N
InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37+,38-,40+,41+,42+,43+,44+/m0/s1

HIDE SMILES / InChI

Molecular Formula C45H38O18
Molecular Weight 866.7724
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
3S8S4BYC2M
Record Status Validated (UNII)
Record Version