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D2V : Summary

Code

D2V

One-letter code

X

Molecule name

(3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol
OpenEye OEToolkits 1.5.0 (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

Formula

C28 H44 O

Formal charge

0

Molecular weight

396.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3CC(=C/C=C1\CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)/C(=C)CC3
SMILES CACTVS 3.341 CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Canonical SMILES CACTVS 3.341 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

IUPAC InChI

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

IUPAC InChI key

MECHNRXZTMCUDQ-RKHKHRCZSA-N
D2V

wwPDB Information

Atom count

73 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-30

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned