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27J : Summary

Code

27J

One-letter code

X

Molecule name

alpha-zearalanol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 1.7.6 (7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one

Formula

C18 H26 O5

Formal charge

0

Molecular weight

322.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(CCCC(O)CCCCCc2cc(O)cc(O)c12)C
SMILES CACTVS 3.385 C[CH]1CCC[CH](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
SMILES OpenEye OEToolkits 1.7.6 CC1CCCC(CCCCCc2cc(cc(c2C(=O)O1)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1CCC[C@@H](CCCCCc2cc(cc(c2C(=O)O1)O)O)O

IUPAC InChI

InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1

IUPAC InChI key

DWTTZBARDOXEAM-GXTWGEPZSA-N
27J

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned