Acinospesigenin A
PubChem CID: 42608289
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Acinospesigenin A, (4aS,6bR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid, LMPR0106160001, 3 beta-acetoxy-11 alpha,23-dihydroxytaraxer-14-en-28-oic acid, (4AS,6BR,8ar,9R,10S,12as,12BR,13R,14as,14BS)-10-(acetyloxy)-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate, 597580-22-8 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6bR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJFCAFYUQNMBBV-PGHFESOESA-N |
| Fcsp3 | 0.875 |
| Logs | -3.806 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.556 |
| Compound Name | Acinospesigenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.539525200000003 |
| Inchi | InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22?,23+,24+,25?,28+,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2(C([C@]1(C)CO)CC[C@@]3(C2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients