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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H41F2N5O2
Molecular Weight 529.6649
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1S,3S)-3-HYDROXYMARAVIROC

SMILES

CC(C)C1=NN=C(C)N1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)[C@H]4CCC(F)(F)[C@@H](O)C4)C5=CC=CC=C5

InChI

InChIKey=XBDVGRGQCHEGLS-KHHRQSBUSA-N
InChI=1S/C29H41F2N5O2/c1-18(2)27-34-33-19(3)36(27)24-16-22-9-10-23(17-24)35(22)14-12-25(20-7-5-4-6-8-20)32-28(38)21-11-13-29(30,31)26(37)15-21/h4-8,18,21-26,37H,9-17H2,1-3H3,(H,32,38)/t21-,22-,23+,24-,25-,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H41F2N5O2
Molecular Weight 529.6649
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:12:39 UTC 2023
Edited
by admin
on Sat Dec 16 15:12:39 UTC 2023
Record UNII
LY7N2I13DE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1S,3S)-3-HYDROXYMARAVIROC
Common Name English
MARAVIROC METABOLITE H7
Common Name English
CYCLOHEXANECARBOXAMIDE, 4,4-DIFLUORO-3-HYDROXY-N-((1S)-3-((3-EXO)-3-(3-METHYL-5-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO(3.2.1)OCT-8-YL)-1-PHENYLPROPYL)-, (1S,3S)-
Systematic Name English
(1S,3S)-4,4-DIFLUORO-3-HYDROXY-N-((1S)-3-((1R,5S)-3-(3-ISOPROPYL-5-METHYL-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO(3.2.1)OCTAN-8-YL)-1-PHENYL-PROPYL)CYCLOHEXANECARBOXAMIDE
Systematic Name English
Code System Code Type Description
FDA UNII
LY7N2I13DE
Created by admin on Sat Dec 16 15:12:39 UTC 2023 , Edited by admin on Sat Dec 16 15:12:39 UTC 2023
PRIMARY
CAS
2230267-74-8
Created by admin on Sat Dec 16 15:12:39 UTC 2023 , Edited by admin on Sat Dec 16 15:12:39 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE