1. Primary Information
| English name: | Donghaesulfin B |
| CAS No.: | - |
| Molecular formula: | C42H42O10S |
| Molecular weight: | 738.8 g/mol |
| SMILES: | C[C@@H]1CC(=O)C2=C3[C@H](C4=C([C@H](C3=C(C=C2[C@H]1O)SC5=C6[C@H](C7=C(C=CC=C7OC)[C@@H](C6=C8C(=O)C[C@H]([C@@H](C8=C5)O)C)O)OC)OC)C(=CC=C4)OC)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
4.2 InChI
InChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1
4.3 InChIKey
CAABZWMUMPQUKQ-IPJKXJCGSA-N
4.4 Canonical SMILES
C[C@@H]1CC(=O)C2=C3[C@H](C4=C([C@H](C3=C(C=C2[C@H]1O)SC5=C6[C@H](C7=C(C=CC=C7OC)[C@@H](C6=C8C(=O)C[C@H]([C@@H](C8=C5)O)C)O)OC)OC)C(=CC=C4)OC)O
4.5 Isomeric SMILES
-
