1. Primary Information
| English name: | (4aR,6aR,6bS,10R,12aS)-10-[(2S,3R,4S,5R)-3-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| CAS No.: | 1415553-83-1 |
| Molecular formula: | C59H96O25 |
| Molecular weight: | 1205.4 g/mol |
| SMILES: | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)C)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Purchase | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 2880 | Buy now | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4aR,6aR,6bS,10R,12aS)-10-[(2S,3R,4S,5R)-3-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChI
InChI=1S/C59H96O25/c1-24-34(62)38(66)41(69)48(77-24)76-23-30-37(65)39(67)42(70)49(80-30)82-45-29(21-60)79-50(43(71)40(45)68)83-46-35(63)25(2)78-51(44(46)72)84-47-36(64)28(61)22-75-52(47)81-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,53(73)74)19-17-57(26,58)8/h10,24-25,27-52,60-72H,11-23H2,1-9H3,(H,73,74)/t24-,25-,27?,28-,29+,30+,31?,32?,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,52+,56-,57+,58+,59-/m1/s1
4.3 InChIKey
QZULGCOOYJBDJZ-SHELOEASSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)C)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O
4.5 Isomeric SMILES
C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)O[C@@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O[C@@H]6CC[C@@]7(C(C6(C)C)CC[C@]8(C7CC=C9[C@@]8(CC[C@]1(C9CC(CC1)(C)C)C(=O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O
