3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-oic acid
PubChem CID: 56601460
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| Compound Synonyms | 3beta,4beta,23-trihydroxy-24-nor-olean-12-en-28-oic acid, CHEBI:69578, 3b,4b,23-Trihydroxy-24-nor-olean-12-en-28-Oate, Q27137922, 3b,4b,23-Trihydroxy-24-nor-olean-12-en-28-Oic acid, 3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-Oate, (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C29H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOYVDDIWMWHGKL-FENDIVEOSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.618 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.637 |
| Compound Name | 3beta,4beta,23-Trihydroxy-24-nor-olean-12-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.914428400000002 |
| Inchi | InChI=1S/C29H46O5/c1-24(2)12-14-28(23(32)33)15-13-26(4)18(19(28)16-24)6-7-20-25(3)10-9-22(31)29(34,17-30)21(25)8-11-27(20,26)5/h6,19-22,30-31,34H,7-17H2,1-5H3,(H,32,33)/t19-,20+,21+,22-,25+,26+,27+,28-,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients