1. Primary Information
| English name: | Carasinol D |
| CAS No.: | 1072797-66-0 |
| Molecular formula: | C56H42O13 |
| Molecular weight: | 922.9 g/mol |
| SMILES: | C1=CC(=CC=C1C2C(C(C3=C2C(=CC(=C3C4C(C5=C(C=C(C=C5O)O)C6C(OC7=CC(=CC4=C67)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3680 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-7-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone
4.2 InChI
InChI=1S/C56H42O13/c57-30-9-1-25(2-10-30)44-46(29-17-34(61)19-35(62)18-29)54(55(68)27-5-13-32(59)14-6-27)53-51(44)41(66)24-42(67)52(53)49-39-21-37(64)23-43-48(39)50(56(69-43)28-7-15-33(60)16-8-28)38-20-36(63)22-40(65)47(38)45(49)26-3-11-31(58)12-4-26/h1-24,44-46,49-50,54,56-67H/t44-,45-,46-,49-,50-,54+,56+/m1/s1
4.3 InChIKey
ZTPMWPNIUABDEG-AGLGVKMYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(C3=C2C(=CC(=C3C4C(C5=C(C=C(C=C5O)O)C6C(OC7=CC(=CC4=C67)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
4.5 Isomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H]([C@@H](C3=C2C(=CC(=C3[C@H]4[C@@H](C5=C(C=C(C=C5O)O)[C@H]6[C@@H](OC7=CC(=CC4=C67)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O)O)C(=O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
