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Details

Stereochemistry ABSOLUTE
Molecular Formula C45H62N4O11
Molecular Weight 834.994
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 25-DESACETYLRIFAPENTINE

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C4=C(O)C(\C=N\N5CCN(CC5)C6CCCC6)=C(NC(=O)\C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C(O)=C4C(O)=C3C

InChI

InChIKey=LPUNEQQTZOWCNO-WHXRYXKQSA-N
InChI=1S/C45H62N4O11/c1-23-12-11-13-24(2)44(57)47-35-30(22-46-49-19-17-48(18-20-49)29-14-9-10-15-29)40(54)32-33(41(35)55)39(53)28(6)42-34(32)43(56)45(7,60-42)59-21-16-31(58-8)25(3)37(51)27(5)38(52)26(4)36(23)50/h11-13,16,21-23,25-27,29,31,36-38,50-55H,9-10,14-15,17-20H2,1-8H3,(H,47,57)/b12-11+,21-16+,24-13+,46-22+/t23-,25+,26+,27-,31-,36-,37+,38+,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula C45H62N4O11
Molecular Weight 834.994
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 9 / 9
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
29A0K44SJO
Record Status Validated (UNII)
Record Version