Chemical identity

Oxytocin EP Impurity A / Oxytocin Parallel Dimer

CAS 19645-28-4 · C86H132N24O24S4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-24460
PubChem CID162678835
NameOxytocin EP Impurity A / Oxytocin Parallel Dimer
CAS RN19645-28-4
Molecular formulaC86H132N24O24S4
Molecular weight2014.39 g/mol
IUPAC name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-7,36-bis(2-amino-2-oxoethyl)-39-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10,33-bis(3-amino-3-oxopropyl)-13,30-bis[(2S)-butan-2-yl]-16,27-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decazacyclotetracontane-4-carbonyl]pyrrolidine-2-carboxamide
InChIKeyQJTGOPRBCPCYLF-AQFNFDSMSA-N

02Structure identifiers

2D structurePubChem CID 162678835
2D structure: Oxytocin EP Impurity A / Oxytocin Parallel Dimer, CAS 19645-28-4
Structure of Oxytocin EP Impurity A / Oxytocin Parallel Dimer (CAS 19645-28-4). LazyChem record. Source identity: PubChem CID 162678835. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC86H132N24O24S4
InChIKeyQJTGOPRBCPCYLF-AQFNFDSMSA-N
Ring count5
Defined stereocentres18
Unassigned stereocentres0
SMILESCC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)N)CC3=CC=C(C=C3)O)[C@@H](C)CC)CCC(=O)N)CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChIInChI=1S/C86H132N24O24S4/c1-9-43(7)69-83(131)97-51(23-25-63(89)113)75(123)101-57(33-65(91)115)77(125)105-59(85(133)109-27-11-13-61(109)81(129)103-53(29-41(3)4)73(121)95-35-67(93)117)39-137-138-40-60(86(134)110-28-12-14-62(110)82(130)104-54(30-42(5)6)74(122)96-36-68(94)118)106-78(126)58(34-66(92)116)102-76(124)52(24-26-64(90)114)98-84(132)70(44(8)10-2)108-80(128)56(32-46-17-21-48(112)22-18-46)100-72(120)50(88)38-136-135-37-49(87)71(119)99-55(79(127)107-69)31-45-15-19-47(111)20-16-45/h15-22,41-44,49-62,69-70,111-112H,9-14,23-40,87-88H2,1-8H3,(H2,89,113)(H2,90,114)(H2,91,115)(H2,92,116)(H2,93,117)(H2,94,118)(H,95,121)(H,96,122)(H,97,131)(H,98,132)(H,99,119)(H,100,120)(H,101,123)(H,102,124)(H,103,129)(H,104,130)(H,105,125)(H,106,126)(H,107,127)(H,108,128)/t43-,44-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-/m0/s1

03Stereochemistry

The published structure contains 18 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres182D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 262,144Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 19645-28-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 19645-28-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Oxytocin

View API and impurity family

Other names

  • Oxytocin EP Impurity A
  • Oxytocin Parallel Dimer

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources