Structural Complex
Chemical ID: A1EP4
IUPAC Name: (1~{S},2~{S},5~{S},6~{S},8~{R},9~{S},10~{S},11~{R},15~{S},18~{R})-6,12,12-trimethyl-9,10,15,18-tetrakis(oxidanyl)-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C[C@@H]2CC[C@H]3[C@]45CCCC[C@H]4CC(OC5)[C@]13C2
InChI: InChI=1S/C17H24O2/c18-14-7-11-4-5-13-16-6-2-1-3-12(16)8-15(19-10-16)17(13,14)9-11/h11-13,15H,1-10H2/t11-,12-,13-,15+,16-,17-/m0/s1
InChI Key: HSJPDVFCBDGJJP-KWQGHQGRSA-N
Physiochemical Descriptor:
Formula: C20 H30 O6
Molecular weight: 366.449
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 7
Heavy Atoms: 26
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{S},2~{S},5~{S},6~{S},8~{R},9~{S},10~{S},11~{R},15~{S},18~{R})-6,12,12-trimethyl-9,10,15,18-tetrakis(oxidanyl)-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-7-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
InChIKey InChI 1.06 RWELMBQGCLVKOE-RCARQVHKSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O
SMILES CACTVS 3.385 C[CH]1[CH]2CC[CH]3[C]45CO[C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3([CH]2O)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C@]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O
SMILES OpenEye OEToolkits 2.0.7 CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O
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