Structural Complex
Chemical ID: A1JD7
IUPAC Name: (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1CCCC/C1=C/C=C1\CCCC2[C@@H](CC/C=C/B3OCCO3)CC[C@@H]12
InChI: InChI=1S/C24H35BO2/c1-19-7-2-3-8-20(19)12-13-22-10-6-11-23-21(14-15-24(22)23)9-4-5-16-25-26-17-18-27-25/h5,12-13,16,21,23-24H,1-4,6-11,14-15,17-18H2/b16-5+,20-12-,22-13+/t21-,23+,24-/m0/s1
InChI Key: MBISFIFJAKCXSF-OYLSELTDSA-N
Physiochemical Descriptor:
Formula: C30 H47 B O4
Molecular weight: 482.503
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 13
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(~{E},2~{R})-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H47BO4/c1-20(10-9-17-31-34-28(3,4)29(5,6)35-31)25-14-15-26-22(11-8-16-30(25,26)7)12-13-23-18-24(32)19-27(33)21(23)2/h9,12-13,17,20,24-27,32-33H,2,8,10-11,14-16,18-19H2,1,3-7H3/b17-9+,22-12+,23-13-/t20-,24-,25-,26+,27+,30-/m1/s1
InChIKey InChI 1.06 NTBFEAROXFZLHI-RBCKDSHYSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](C\C=C\B1OC(C)(C)C(C)(C)O1)[C@H]2CC[C@H]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O)C4=C
SMILES CACTVS 3.385 C[CH](CC=CB1OC(C)(C)C(C)(C)O1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 B1(OC(C(O1)(C)C)(C)C)/C=C/C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
SMILES OpenEye OEToolkits 2.0.7 B1(OC(C(O1)(C)C)(C)C)C=CCC(C)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
Feedback Form
Name
Email
Institute
Feedback