1. Primary Information
| English name: | CID 129316505 |
| CAS No.: | 149751-81-5 |
| Molecular formula: | C40H54O6 |
| Molecular weight: | 630.9 g/mol |
| SMILES: | CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)(C)C)C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | HPLC≥98% | 2800 | 2-8℃ | in stock | - |
| Kehua Intelligence | 5mg | HPLC≥98% | 6400 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4S,5R,13S,17S)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/t24?,25?,29?,30?,31?,33?,36-,37+,38-,39-,40-/m0/s1
4.3 InChIKey
IOGXUTZMCFOAOS-JLOXNRSRSA-N
4.4 Canonical SMILES
CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)(C)C)C)C
4.5 Isomeric SMILES
CC1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5C=C[C@@]4(C2C1C)OC3=O)(CCC(C6(C)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)C)C)C
