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Details

Stereochemistry ABSOLUTE
Molecular Formula C47H59NO14
Molecular Weight 861.9697
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-Methyltaxol C

SMILES

CCCCCC(=O)N(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)C6=CC=CC=C6

InChI

InChIKey=LJTMOSWWGSCCPR-AMMYIWEDSA-N
InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1

HIDE SMILES / InChI

Molecular Formula C47H59NO14
Molecular Weight 861.9697
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
YR4XZ25D5E
Record Status Validated (UNII)
Record Version