2,3,23-Trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid
PubChem CID: 272184
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| Compound Synonyms | NSC116453, 2,3,23-trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid, DTXSID40939305, 10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2-(METHOXYCARBONYL)-2,6A,6B,9,12A-PENTAMETHYL-1,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYJWWQALTIKOAG-UHFFFAOYSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -3.706 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.77 |
| Compound Name | 2,3,23-Trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.713851600000001 |
| Inchi | InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients