1. Primary Information
| English name: | (3R,4aS,7R,7'R,8R,8'R,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',8'-trihydroxy-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 |
| CAS No.: | 2209109-64-6 |
| Molecular formula: | C46H62O9 |
| Molecular weight: | 759.0 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)O)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≥95% | 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'R,8R,8'R,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',8'-trihydroxy-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/C46H62O9/c1-22-9-11-30-41(3,4)32(50)13-15-43(30,7)45(22)19-26-28(48)17-24(21-47)34(39(26)54-45)36-37(52)25-18-29(49)27-20-46(55-40(27)35(25)38(36)53)23(2)10-12-31-42(5,6)33(51)14-16-44(31,46)8/h17-18,22-23,30-33,36,38,47-51,53H,9-16,19-21H2,1-8H3/t22-,23-,30+,31+,32-,33-,36+,38+,43+,44+,45-,46-/m1/s1
4.3 InChIKey
HRXKKENEEGSHKS-GNVYJXNVSA-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)O)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)O)CO)O)(CC[C@H](C2(C)C)O)C
