CAS Registry Number®

2098836-50-9

Molecular Formula

C48H58ClN9O7S3

Molecular Mass

1004.68

Cite this Page

.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2098836-50-9 (retrieved 2024-11-29) (CAS RN: 2098836-50-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H58ClN9O7S3/c1-27-29(3)68-47-40(27)41(33-12-14-35(49)15-13-33)54-37(44-56-55-30(4)58(44)47)23-39(61)50-16-17-64-18-19-65-20-21-67-48(6,7)43(53-31(5)59)46(63)57-25-36(60)22-38(57)45(62)51-24-32-8-10-34(11-9-32)42-28(2)52-26-66-42/h8-15,26,36-38,43,60H,16-25H2,1-7H3,(H,50,61)(H,51,62)(H,53,59)/t36-,37+,38+,43-/m1/s1

InChIKey

InChIKey=ZCEIHPCVOJGWHG-TZPPCSJFSA-N

SMILES

CC=1C2=C(N3C([C@H](CC(NCCOCCOCCSC([C@@H](C(=O)N4[C@H](C(NCC5=CC=C(C=C5)C6=C(C)N=CS6)=O)C[C@@H](O)C4)NC(C)=O)(C)C)=O)N=C2C7=CC=C(Cl)C=C7)=NN=C3C)SC1C

Canonical SMILES

O=C(NC(C(=O)N1CC(O)CC1C(=O)NCC=2C=CC(=CC2)C=3SC=NC3C)C(SCCOCCOCCNC(=O)CC4N=C(C=5C=CC(Cl)=CC5)C6=C(SC(=C6C)C)N7C(=NN=C74)C)(C)C)C

CAS INSIGHTSTM
Hourglass and a clock