BOCLATIXAFORTIDE

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C60H80N14O14
Molecular Weight	1221.3626
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CN1[C@H](CCCNC(=O)C2=CC=C(CNC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC4=CC5=C(C=CC=C5)C=C4)C(=O)NCC(=O)N[C@H](CC6=CC=C(O)C=C6)C1=O

InChI

InChIKey=OSUJVKAXNLHVRB-HUMWUIFSSA-N

InChI=1S/C60H80N14O14/c1-70-49(9-5-20-63-55(84)43-16-10-40(11-17-43)33-65-51(77)35-71-22-24-72(36-52(78)79)26-28-74(38-54(82)83)29-27-73(25-23-71)37-53(80)81)58(87)68-46(8-4-21-64-60(61)62)57(86)69-47(32-41-12-15-42-6-2-3-7-44(42)30-41)56(85)66-34-50(76)67-48(59(70)88)31-39-13-18-45(75)19-14-39/h2-3,6-7,10-19,30,46-49,75H,4-5,8-9,20-29,31-38H2,1H3,(H,63,84)(H,65,77)(H,66,85)(H,67,76)(H,68,87)(H,69,86)(H,78,79)(H,80,81)(H,82,83)(H4,61,62,64)/t46-,47-,48+,49+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C60H80N14O14
Molecular Weight	1221.3626
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:11:55 UTC 2023` Edited by `admin` on `Sat Dec 16 15:11:55 UTC 2023`
Record UNII	TOZ93UY3AX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BOCLATIXAFORTIDE

Common Name

English

CPCR4-2

Code

English

1,4,7,10-TETRAAZACYCLODODECANE-1,4,7-TRIACETIC ACID, 10-(2-(((4-(((3-((2R,5S,8S,14R)-5-(3-((AMINOIMINOMETHYL)AMINO)PROPYL)-14-((4-HYDROXYPHENYL)METHYL)-1-METHYL-8-(2-NAPHTHALENYLMETHYL)-3,6,9,12,15-PENTAOXO-1,4,7,10,13-PENTAAZACYCLOPENTADEC-2-YL)PROPYL)A

Common Name

English

PENTIXAFOR

Common Name

English

Code System Code Type Description

CAS

1341207-62-2

Created by admin on Sat Dec 16 15:11:56 UTC 2023 , Edited by admin on Sat Dec 16 15:11:56 UTC 2023

PRIMARY

PUBCHEM

54575322