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S5H : Summary

Code

S5H

One-letter code

X

Molecule name

5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-oxo-4-{[(3alpha,5beta,8alpha,14beta,17alpha)-20-oxopregnan-3-yl]oxy}butanoic acid
OpenEye OEToolkits 1.5.0 4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxo-butanoic acid

Formula

C25 H38 O5

Formal charge

0

Molecular weight

418.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(=O)OC4CCC3(C1C(C2C(CC1)(C)C(C(=O)C)CC2)CCC3C4)C
SMILES CACTVS 3.341 CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
Canonical SMILES CACTVS 3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C

IUPAC InChI

InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18-,19+,20-,21-,24-,25+/m0/s1

IUPAC InChI key

UVTGFMKBPVLATL-DSOJQRAMSA-N
S5H

wwPDB Information

Atom count

68 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned