1. Primary Information
| English name: | Bistachybotrysin E |
| CAS No.: | 2231761-98-9 |
| Molecular formula: | C47H64O9 |
| Molecular weight: | 773.0 g/mol |
| SMILES: | CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C5C(C6=C7C(=C(C=C6C5=O)O)CC8(O7)C(CCC9C8(CCC(C9(C)C)O)C)C)OC)CO)O)C)O)(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥93% | 7120 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4aS,7R,7'S,8R,8'S,8aS)-7'-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]-3,4'-dihydroxy-8'-methoxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-cyclopenta[g][1]benzofuran]-6'-one
4.2 InChI
InChI=1S/C47H64O9/c1-23-10-12-31-42(3,4)33(51)14-16-44(31,7)46(23)20-27-29(49)18-25(22-48)35(39(27)55-46)37-38(53)26-19-30(50)28-21-47(56-40(28)36(26)41(37)54-9)24(2)11-13-32-43(5,6)34(52)15-17-45(32,47)8/h18-19,23-24,31-34,37,41,48-52H,10-17,20-22H2,1-9H3/t23-,24-,31+,32+,33-,34-,37-,41-,44+,45+,46-,47-/m1/s1
4.3 InChIKey
MNXSMYRWPCDCOZ-FTBBBMSZSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C5C(C6=C7C(=C(C=C6C5=O)O)CC8(O7)C(CCC9C8(CCC(C9(C)C)O)C)C)OC)CO)O)C)O)(C)C
4.5 Isomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)[C@H]5[C@@H](C6=C7C(=C(C=C6C5=O)O)C[C@@]8(O7)[C@@H](CC[C@@H]9[C@@]8(CC[C@H](C9(C)C)O)C)C)OC)CO)O)(CC[C@H](C2(C)C)O)C
