1. Primary Information
| English name: | (2R,3R,4S,5S,6R)-2-[[(1R,4aR,4bR,6'S,6aS,7R,8S,10aR,10bR,12aR)-7-hydroxy-6'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethyl-2'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,3'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| CAS No.: | 156823-94-8 |
| Molecular formula: | C42H72O15 |
| Molecular weight: | 817.0 g/mol |
| SMILES: | CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCCC5(C)COC6C(C(C(C(O6)CO)O)O)O)C)C)C)C(O1)OC7C(C(C(C(O7)CO)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% | 2800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(1R,4aR,4bR,6'S,6aS,7R,8S,10aR,10bR,12aR)-7-hydroxy-6'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethyl-2'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,3'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C42H72O15/c1-21(17-43)23-9-14-42(37(56-23)57-36-33(51)31(49)29(47)25(19-45)55-36)16-15-40(4)22(34(42)52)7-8-27-39(3)12-6-11-38(2,26(39)10-13-41(27,40)5)20-53-35-32(50)30(48)28(46)24(18-44)54-35/h21-37,43-52H,6-20H2,1-5H3/t21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37?,38-,39-,40+,41+,42+/m0/s1
4.3 InChIKey
YIKUMQDBVFCMCR-WNSJZGPLSA-N
4.4 Canonical SMILES
CC(CO)C1CCC2(CCC3(C(C2O)CCC4C3(CCC5C4(CCCC5(C)COC6C(C(C(C(O6)CO)O)O)O)C)C)C)C(O1)OC7C(C(C(C(O7)CO)O)O)O
4.5 Isomeric SMILES
C[C@@H](CO)[C@@H]1CC[C@]2(CC[C@@]3([C@@H]([C@H]2O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC[C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)C(O1)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
