Structural Complex
Chemical ID: A1E6S
IUPAC Name: (1R,3S,8R,13S,14S,16R,18S,19S)-11-ethenyl-3,16-dihydroxy-18-methyl-22,23-dioxa-5-azapentacyclo[12.7.1.11,19.04,8.08,13]tricosa-4,11-dien-15-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCC[C@@H]2CC[C@@]3(CCC4=NCC[C@@]45CCC=C[C@@H]5[C@@H]1O3)O2
InChI: InChI=1S/C20H27NO3/c22-16-6-3-4-14-7-10-20(23-14)11-8-17-19(12-13-21-17)9-2-1-5-15(19)18(16)24-20/h1,5,14-15,18H,2-4,6-13H2/t14-,15-,18+,19-,20-/m1/s1
InChI Key: ZUXCJAVUMJKAOB-LXWRTIBQSA-N
Physiochemical Descriptor:
Formula: C23 H31 N O5
Molecular weight: 401.496
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 1
Heavy Atoms: 29
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H31NO5/c1-3-14-4-6-22-8-9-24-21(22)17(26)12-23-7-5-18(28-23)13(2)10-16(25)19(27)20(29-23)15(22)11-14/h3,11,13,15-18,20,25-26H,1,4-10,12H2,2H3/t13-,15+,16+,17-,18-,20-,22+,23+/m0/s1
InChIKey InChI 1.06 JYQBXOZZPLFICX-CPWUQFAPSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1C[C@@H](O)C(=O)[C@H]2O[C@]3(CC[C@@H]1O3)C[C@H](O)C4=NCC[C@@]45CCC(=C[C@H]25)C=C
SMILES CACTVS 3.385 C[CH]1C[CH](O)C(=O)[CH]2O[C]3(CC[CH]1O3)C[CH](O)C4=NCC[C]45CCC(=C[CH]25)C=C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1C[C@H](C(=O)[C@@H]2[C@H]3C=C(CC[C@@]34CCN=C4[C@H](C[C@]5(O2)CC[C@@H]1O5)O)C=C)O
SMILES OpenEye OEToolkits 2.0.7 CC1CC(C(=O)C2C3C=C(CCC34CCN=C4C(CC5(O2)CCC1O5)O)C=C)O
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