| SpectraBase Compound ID | KpBCKgrCBnH |
|---|---|
| InChI | InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| InChIKey | GFRPPAKBDXYCAE-ROKXECAJSA-N |
| Mol Weight | 580.9 g/mol |
| Molecular Formula | C40H52O3 |
| Exact Mass | 580.391646 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8cI6VzCxVJQ |
|---|---|
| Name | beta-Doradecin |
| CAS Registry Number | 31460-54-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C40H52O3 |
| InChI | InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ |
| InChIKey | GFRPPAKBDXYCAE-ROKXECAJSA-N |
| Molecular Weight | 580.853 g/mol |
| SMILES | OC=1C(C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=2C(CC(CC2C)O)(C)C)C)C)C)C)C(C1)(C)C)C)=O |
| SPLASH | splash10-0aou-2920000000-fdd0b9c6c6143ae4fc40 |
| Source of Spectrum | W5-1989-34846-30690 |
| Synonyms | .beta.-doradecin 3,3'-dihydroxy-2,3-didehydro-beta,.beta.-caroten-4-one 6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohexa-2,5-dienone 6-Hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one 2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,5-dien-1-one |
| Wiley ID | 1408554 |