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Details

Stereochemistry ABSOLUTE
Molecular Formula C42H62N2O4S.ClH.H2O
Molecular Weight 745.494
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BMS-955176 HYDROCHLORIDE MONOHYDRATE

SMILES

O.Cl.[H][C@]12[C@@H](CC[C@@]1(CC[C@]3(C)[C@]2([H])CC[C@]4([H])[C@@]5(C)CC=C(C6=CC=C(C=C6)C(O)=O)C(C)(C)[C@]5([H])CC[C@@]34C)NCCN7CCS(=O)(=O)CC7)C(C)=C

InChI

InChIKey=YBXZLRMEOIDFCT-JMNTVBGTSA-N
InChI=1S/C42H62N2O4S.ClH.H2O/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7;;/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46);1H;1H2/t31-,33+,34-,35+,36+,39-,40+,41+,42-;;/m0../s1

HIDE SMILES / InChI

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C42H62N2O4S
Molecular Weight 691.018
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 9
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 19:50:44 UTC 2023
Edited
by admin
on Thu Jul 06 19:50:44 UTC 2023
Record UNII
VF90GZ0UQI
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BMS-955176 HYDROCHLORIDE MONOHYDRATE
Code English
BENZOIC ACID, 4-(17-((2-(1,1-DIOXIDO-4-THIOMORPHOLINYL)ETHYL)AMINO)-28-NORLUPA-2,20(29)-DIEN-3-YL)-, MONOHYDROCHLORIDE, MONOHYDRATE
Systematic Name English
Code System Code Type Description
PUBCHEM
134819859
Created by admin on Thu Jul 06 19:50:44 UTC 2023 , Edited by admin on Thu Jul 06 19:50:44 UTC 2023
PRIMARY
FDA UNII
VF90GZ0UQI
Created by admin on Thu Jul 06 19:50:44 UTC 2023 , Edited by admin on Thu Jul 06 19:50:44 UTC 2023
PRIMARY
CAS
2023798-97-0
Created by admin on Thu Jul 06 19:50:44 UTC 2023 , Edited by admin on Thu Jul 06 19:50:44 UTC 2023
PRIMARY
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