3beta,23-Dihydroxy-30-nor-olean-12,20-dien-28-oic acid
PubChem CID: 70698142
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| Compound Synonyms | 3beta,23-dihydroxy-30-nor-olean-12,20-dien-28-oic acid, CHEBI:69577, 3b,23-Dihydroxy-30-nor-olean-12,20-dien-28-Oate, Q27137921, 3beta,23-Dihydroxy-30-nor-olean-12,20-dien-28-Oate, 3b,23-Dihydroxy-30-nor-olean-12,20-dien-28-Oic acid, (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJWNQESEBNSLIQ-VZBPFLCRSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.947 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.765 |
| Compound Name | 3beta,23-Dihydroxy-30-nor-olean-12,20-dien-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.991735400000001 |
| Inchi | InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,8,20-23,30-31H,7,9-17H2,1-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1 |
| Smiles | CC1=CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=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