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Substance Name: Oxacyclohexane open ring tacrolimus
RN: 144432-23-5
UNII: 81QVK492XQ
InChIKey: NDOLMJWSFDJWBE-SICKWUOOSA-N

Molecular Formula

  • C44-H71-N-O13

Molecular Weight

  • 822.0389
 
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Names and Synonyms

Name of Substance

  • Oxacyclohexane open ring tacrolimus

Synonyms

  • Oxacyclohexane open ring tacrolimus
  • Tacrolimus related compound, tacrolimus open ring- [USP]
  • UNII-81QVK492XQ

Registry Numbers

CAS Registry Number

  • 144432-23-5

FDA UNII

  • 81QVK492XQ

System Generated Number

  • 0144432235

Structure Descriptors

InChI

1S/C44H71NO13/c1-10-13-31-19-25(2)18-26(3)20-37(56-8)39(49)38(57-9)22-28(5)41(50)44(53,54)43(52)45-17-12-11-14-32(45)42(51)58-40(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)55-7/h10,19,21,26,28-34,36-40,46-47,49,53-54H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+/m0/s1

InChIKey

NDOLMJWSFDJWBE-SICKWUOOSA-N

Smiles

CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(O)(O)C(=O)[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC