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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H33N3O8.C6H8O7
Molecular Weight 719.691
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PYRROLIDINOMETHYLDOXYCYCLINE CITRATE

SMILES

C[C@@]1([H])c2cccc(c2C(=O)C3=C([C@]4([C@]([H])([C@@]([H])(C(=C(C4=O)C(=NCN5CCCC5)O)O)N(C)C)[C@]([H])([C@]13[H])O)O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChIKey=BGWURRIBTFTIMK-IIOKJPDASA-N
InChI=1S/C27H33N3O8.C6H8O7/c1-12-13-7-6-8-14(31)16(13)21(32)17-15(12)22(33)19-20(29(2)3)23(34)18(25(36)27(19,38)24(17)35)26(37)28-11-30-9-4-5-10-30;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,12,15,19-20,22,31,33-35,38H,4-5,9-11H2,1-3H3,(H,28,37);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,15+,19+,20-,22-,27-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C27H33N3O8
Molecular Weight 527.5673
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C6H8O7
Molecular Weight 192.1238
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 15:45:01 UTC 2021
Edited
by admin
on Sat Jun 26 15:45:01 UTC 2021
Record UNII
DTC4Y9E17F
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PYRROLIDINOMETHYLDOXYCYCLINE CITRATE
Common Name English
Code System Code Type Description
FDA UNII
DTC4Y9E17F
Created by admin on Sat Jun 26 15:45:02 UTC 2021 , Edited by admin on Sat Jun 26 15:45:02 UTC 2021
PRIMARY
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