Structural Complex
Chemical ID: A1MEK
IUPAC Name: [(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]methyl dihydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1CC[C@H]2CCCCC2C1
InChI: InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h10-11H,1-8H2/t10-,11-/m1/s1
InChI Key: JGFVERDKRRPANM-GHMZBOCLSA-N
Physiochemical Descriptor:
Formula: C15 H27 O4 P
Molecular weight: 302.346
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 20
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]methyl dihydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C15H27O4P/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-19-20(16,17)18/h12-13H,1,5-10H2,2-4H3,(H2,16,17,18)/t12-,13-,15+/m0/s1
InChIKey InChI 1.06 NBMDYDWUDDZIFV-KCQAQPDRSA-N
SMILES_CANONICAL CACTVS 3.385 CC1(C)CCC[C@]2(C)[C@@H](CO[P](O)(O)=O)C(=C)CC[C@@H]12
SMILES CACTVS 3.385 CC1(C)CCC[C]2(C)[CH](CO[P](O)(O)=O)C(=C)CC[CH]12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2COP(=O)(O)O)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC1(CCCC2(C1CCC(=C)C2COP(=O)(O)O)C)C
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