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KH1 : Summary

Code

KH1

One-letter code

X

Molecule name

5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.5.0 (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

Formula

C29 H48 O4

Formal charge

0

Molecular weight

460.689 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3
SMILES CACTVS 3.341 CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
Canonical SMILES CACTVS 3.341 CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O

IUPAC InChI

InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1

IUPAC InChI key

KLZOTDOJMRMLDX-YBBVPDDNSA-N
KH1

wwPDB Information

Atom count

81 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned