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YLT : Summary

Code

YLT

One-letter code

X

Molecule name

(1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

Systematic names

ProgramVersionName
ACDLabs 12.01 (1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

Formula

C33 H41 Cl N2 O6 S

Formal charge

0

Molecular weight

629.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2CCCC3(CN4CC5CCOC5C(OC)C=CCC(C)C(C)S(=O)(=O)NC(=O)c5cc4c(cc5)OC3)c2cc1
SMILES CACTVS 3.385 CO[CH]1C=CC[CH](C)[CH](C)[S](=O)(=O)NC(=O)c2ccc3OC[C]4(CCCc5cc(Cl)ccc45)CN(C[CH]6CCO[CH]16)c3c2
SMILES OpenEye OEToolkits 2.0.7 CC1CC=CC(C2C(CCO2)CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)OC
Canonical SMILES CACTVS 3.385 CO[C@H]1/C=C/C[C@H](C)[C@@H](C)[S](=O)(=O)NC(=O)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[C@@H]6CCO[C@@H]16)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C/C=C/[C@@H]([C@H]2[C@@H](CCO2)CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)OC

IUPAC InChI

InChI=1S/C33H41ClN2O6S/c1-21-6-4-8-30(40-3)31-25(13-15-41-31)18-36-19-33(14-5-7-23-16-26(34)10-11-27(23)33)20-42-29-12-9-24(17-28(29)36)32(37)35-43(38,39)22(21)2/h4,8-12,16-17,21-22,25,30-31H,5-7,13-15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,30-,31+,33-/m0/s1

IUPAC InChI key

LLLAMCJZBPYZRV-WFEBTMLYSA-N
YLT

wwPDB Information

Atom count

84 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-09

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned