Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-, methyl ester, (3I(2),4I(2),20I(2))-
PubChem CID: 163007428
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID101137427, 98063-17-3, Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-, methyl ester, (3I(2),4I(2),20I(2))- |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAXQAGGRDUKRGH-LKGFUSQFSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.151 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.967 |
| Compound Name | Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-, methyl ester, (3I(2),4I(2),20I(2))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.943870200000003 |
| Inchi | InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3/t22-,23-,24+,26-,27+,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients