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VQC : Summary

Code

VQC

One-letter code

X

Molecule name

[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

Formula

C19 H29 N O4 S

Formal charge

0

Molecular weight

367.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC[CH]3[CH](CC=C4C[CH](CC[C]34C)O[S](N)(=O)=O)[CH]1CCC2=O
SMILES OpenEye OEToolkits 2.0.7 CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[S](N)(=O)=O)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)N)C

IUPAC InChI

InChI=1S/C19H29NO4S/c1-18-9-7-13(24-25(20,22)23)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H2,20,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

IUPAC InChI key

PGZGPYMGHNIKHG-USOAJAOKSA-N
VQC

wwPDB Information

Atom count

54 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-28

Last modified at

2024-04-05

Status

Released

Obsoleted

Not Assigned