Structural Complex
Chemical ID: A1I09
IUPAC Name: Clincelin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(OCCS[C@@H]1CCC[C@@H](CNC(=O)[C@@H]2CCCN2)O1)c1ccccc1
InChI: InChI=1S/C20H28N2O4S/c23-19(17-9-5-11-21-17)22-14-16-8-4-10-18(26-16)27-13-12-25-20(24)15-6-2-1-3-7-15/h1-3,6-7,16-18,21H,4-5,8-14H2,(H,22,23)/t16-,17-,18+/m0/s1
InChI Key: XSDMFEDMDBFJKY-OKZBNKHCSA-N
Physiochemical Descriptor:
Formula: C26 H39 Cl N2 O8 S
Molecular weight: 575.114
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 18
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloranyl-1-[[(2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-2-yl]carbonylamino]propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylethyl 2-oxidanylbenzoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H39ClN2O8S/c1-4-7-15-12-17(29(3)13-15)24(34)28-19(14(2)27)23-21(32)20(31)22(33)26(37-23)38-11-10-36-25(35)16-8-5-6-9-18(16)30/h5-6,8-9,14-15,17,19-23,26,30-33H,4,7,10-13H2,1-3H3,(H,28,34)/t14-,15+,17-,19+,20-,21+,22+,23+,26+/m0/s1
InChIKey InChI 1.06 PUOVWKKWTASHAN-VSDRAVLQSA-N
SMILES_CANONICAL CACTVS 3.385 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SCCOC(=O)c3ccccc3O)[C@H](O)[C@@H](O)[C@H]2O
SMILES CACTVS 3.385 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)Cl)[CH]2O[CH](SCCOC(=O)c3ccccc3O)[CH](O)[CH](O)[CH]2O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SCCOC(=O)c3ccccc3O)O)O)O)[C@H](C)Cl
SMILES OpenEye OEToolkits 2.0.7 CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SCCOC(=O)c3ccccc3O)O)O)O)C(C)Cl
Chemical Database Mapping
Database Reference ID
PubChem 153312658
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