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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H33NO12
Molecular Weight 659.636
Optical Activity UNSPECIFIED
Defined Stereocenters 10 / 10
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NEOCARZINOSTATIN CHROMOPHORE I

SMILES

[H][C@@]1(COC(=O)O1)[C@@]23O[C@@H]2C#CC=C4[C@@H](O[C@@]5([H])O[C@H](C)[C@H](O)[C@H](O)[C@H]5NC)[C@H](OC(=O)C6=C(O)C=CC7=C(C)C=C(OC)C=C67)C=C4C#C3

InChI

InChIKey=QZGIWPZCWHMVQL-UIYAJPBUSA-N
InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

HIDE SMILES / InChI

Molecular Formula C35H33NO12
Molecular Weight 659.636
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 10 / 10
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
2SJ8J82D90
Record Status Validated (UNII)
Record Version