Structural Complex
Chemical ID: A1JD0
IUPAC Name: (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{S})-6-[bis(oxidanyl)amino]-6-methyl-heptan-2-yl]-7~{a}-methyl-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\CCCC2CCC[C@@H]12
InChI: InChI=1S/C18H26/c1-14-6-2-3-7-15(14)12-13-17-9-4-8-16-10-5-11-18(16)17/h12-13,16,18H,1-11H2/b15-12-,17-13+/t16-,18-/m1/s1
InChI Key: GBDZMYYBUXFGPL-VDTWJZRYSA-N
Physiochemical Descriptor:
Formula: C27 H45 N O4
Molecular weight: 447.651
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 32
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})-1-[(2~{S})-6-[bis(oxidanyl)amino]-6-methyl-heptan-2-yl]-7~{a}-methyl-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/C27H45NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-32H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1
InChIKey InChI 1.06 CIORHXCMWYBSHP-GNVXBELXSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CCCC(C)(C)N(O)O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C
SMILES CACTVS 3.385 C[CH](CCCC(C)(C)N(O)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](CCCC(C)(C)N(O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCCC(C)(C)N(O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Feedback Form
Name
Email
Institute
Feedback