Structural Complex
Chemical ID: A1JAX
IUPAC Name: (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-methoxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C2CCCCC2[C@H]2CCC3[C@@H](C[C@@H]4O[C@]5(CCCCO5)C[C@H]34)[C@@H]2C1
InChI: InChI=1S/C23H34O2/c1-2-6-16-15(5-1)7-8-18-17(16)9-10-19-20(18)13-22-21(19)14-23(25-22)11-3-4-12-24-23/h7,16-22H,1-6,8-14H2/t16-,17+,18+,19-,20-,21+,22-,23+/m0/s1
InChI Key: CXSWGMUWBFXAMJ-YKTHMNQYSA-N
Physiochemical Descriptor:
Formula: C28 H44 O3
Molecular weight: 428.647
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-16-methoxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H44O3/c1-17-8-13-28(30-16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(29-5)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1
InChIKey InChI 1.06 FYKWZPWUJTYKJY-XMSHHSNWSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@H]45)[C@@H]3CC=C2C1
SMILES CACTVS 3.385 CO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(CC[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC)C)C)C)OC1
SMILES OpenEye OEToolkits 2.0.7 CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC)C)C)C)OC1
Chemical Database Mapping
Database Reference ID
PubChem 15608679
SureChEMBL SCHEMBL14878530
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