Chemical Components in the PDB

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27H : Summary

Code

27H

One-letter code

X

Molecule name

ferutinine

Synonyms

(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
OpenEye OEToolkits 1.7.6 [(3R,3aS,4S,8aR)-6,8a-dimethyl-3-oxidanyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-oxidanylbenzoate

Formula

C22 H30 O4

Formal charge

0

Molecular weight

358.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
SMILES CACTVS 3.385 CC(C)[C]1(O)CC[C]2(C)CC=C(C)C[CH](OC(=O)c3ccc(O)cc3)[CH]12
SMILES OpenEye OEToolkits 1.7.6 CC1=CCC2(CCC(C2C(C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C
Canonical SMILES CACTVS 3.385 CC(C)[C@]1(O)CC[C@]2(C)CC=C(C)C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)c3ccc(cc3)O)(C(C)C)O)C

IUPAC InChI

InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1

IUPAC InChI key

CYSHNJQMYORNJI-YUVXSKOASA-N
27H

wwPDB Information

Atom count

56 (26 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

2020-06-17

Status

Released

Obsoleted

Not Assigned