PYRROLIDINOMETHYLDOXYCYCLINE CITRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H33N3O8.C6H8O7
Molecular Weight	719.6897
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of PYRROLIDINOMETHYLDOXYCYCLINE CITRATE

Structure Search

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.[H][C@@]12[C@@H](C)C3=CC=CC(O)=C3C(=O)C1=C(O)[C@]4(O)C(=O)C(C(=O)NCN5CCCC5)=C(O)[C@@H](N(C)C)[C@]4([H])[C@H]2O

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	C6H8O7
Molecular Weight	192.1235
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C27H33N3O8
Molecular Weight	527.5662
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:20:54 GMT 2023` Edited by `admin` on `Fri Dec 15 15:20:54 GMT 2023`
Record UNII	DTC4Y9E17F
Record Status	`Validated (UNII)`
Record Version