Structural Complex
Chemical ID: A1JR2
IUPAC Name: (2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(3~{R},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-2-oxidanyl-25-[(4~{S})-2,2,6-trimethyl-4-oxidanyl-cyclohexyl]pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyl-oxane-3,4,5-triol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(=C/C=C/C=C/C=C/C=C/C=C/C1CCCCC1)\C=C\C=C\C=C\C=C\C=C\CO[C@H]1CCCCO1
InChI: InChI=1S/C34H44O2/c1(2-4-6-8-10-12-14-16-18-21-27-33-28-22-20-23-29-33)3-5-7-9-11-13-15-17-19-25-31-35-34-30-24-26-32-36-34/h1-19,21,25,27,33-34H,20,22-24,26,28-32H2/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+,25-19+,27-21+/t34-/m1/s1
InChI Key: MSNHNFQUZLZEIG-AYMAARJESA-N
Physiochemical Descriptor:
Formula: C46 H68 O7
Molecular weight: 733.028
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 5
Rotatable Bonds: 31
Heavy Atoms: 53
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(3~{R},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E})-2,6,10,14,19,23-hexamethyl-2-oxidanyl-25-[(4~{S})-2,2,6-trimethyl-4-oxidanyl-cyclohexyl]pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyl-oxane-3,4,5-triol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C46H68O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,36-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t36?,37-,38-,39+,40+,41-,42+,43+,44-/m0/s1
InChIKey InChI 1.06 WYZZQKLBLCPJSJ-XVXQRKMDSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1C[C@H](O)CC(C)(C)[C@@H]1\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)O
SMILES CACTVS 3.385 C[CH]1C[CH](O)CC(C)(C)[CH]1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[CH](O[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)C(C)(C)O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2C(C[C@@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CC1CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)O)OC2C(C(C(C(O2)C)O)O)O)C)C)(C)C)O
Feedback Form
Name
Email
Institute
Feedback