3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid
PubChem CID: 6442866
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| Compound Synonyms | 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid, 109237-05-0, Urs-12-en-28-oic acid, 3-hydroxy-23-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (3b,4b(E))- |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C40H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXDVEQQZHDXFGF-AQAAQUNPSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.374 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.083 |
| Compound Name | 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 648.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.787530285106387 |
| Inchi | InChI=1S/C40H56O7/c1-24-14-19-40(35(44)45)21-20-38(5)27(34(40)25(24)2)10-12-31-36(3)17-16-32(42)37(4,30(36)15-18-39(31,38)6)23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,25+,30-,31-,32+,34+,36+,37-,38-,39-,40+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lucidusculum (Plant) Rel Props:Source_db:cmaup_ingredients