INDIUM OXODOTREOTIDE IN-111

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C65H87N14O19S2.In
Molecular Weight	1543.504
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of INDIUM OXODOTREOTIDE IN-111

Structure Search

SMILES

[111In+3].CC(O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN3CCN(CC([O-])=O)CCN(CC([O-])=O)CCN(CC([O-])=O)CC3)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(O)=O

InChI

InChIKey=IJBDQDWYJHVYJS-BOWNUUDZSA-K

InChI=1S/C65H90N14O19S2.In/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66;/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98);/q;+3/p-3/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;/m1./s1/i;1-4

HIDE SMILES / InChI

Molecular Formula	C65H87N14O19S2
Molecular Weight	1432.599
Charge	-3
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	1
Optical Activity	UNSPECIFIED

Molecular Formula	In
Molecular Weight	110.9051
Charge	3
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 05:11:10 UTC 2023` Edited by `admin` on `Sat Dec 16 05:11:10 UTC 2023`
Record UNII	8STE3V0I8V
Record Status	`Validated (UNII)`
Record Version