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Summary
Name: | (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol |
Formula: | C28 H44 O4 |
Formal charge: | 0 |
Formula weight: | 444.647 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (1S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol |
OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)CC(O)C2)CCCC34C)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(O)C[C@H]1CO[C@@](C)(C1)[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 | 3.341 | CC(C)(O)C[CH]1CO[C](C)(C1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C4(CC(CO4)CC(C)(C)O)C |
InChI | InChI | 1.03 | InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22-,23+,24+,25+,27+,28+/m1/s1 |
InChIKey | InChI | 1.03 | QFEREDUWILIRPI-FOPXFMLJSA-N |