Rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane
PubChem CID: 52952319
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane, CHEBI:67908, Q27136381, rel-(2R,3R,4R,4aR,6aR,6bS,11R,12S,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicene-2,3-diol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,4aR,6aR,6bS,11R,12S,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RATDBJVTTWMKNB-PRDJCCBUSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.085 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.189 |
| Compound Name | Rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.166340800000001 |
| Inchi | InChI=1S/C29H46O3/c1-17-7-8-19-11-13-28(5)20(24(19)18(17)2)9-10-23-26(3)15-21(31)25(32)27(4,16-30)22(26)12-14-29(23,28)6/h9,17-18,21-23,25,30-32H,7-8,10-16H2,1-6H3/t17-,18+,21-,22-,23-,25+,26+,27+,28-,29-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C([C@H]1C)C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients