Rubianol-D
PubChem CID: 21629625
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rubianol-d, ((1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta(a)chrysen-3a-yl)methyl acetate, [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate, CHEMBL499320 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C32H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBMKRBYWTDYYDW-AOKBUDSNSA-N |
| Fcsp3 | 0.90625 |
| Logs | -0.318 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.377 |
| Compound Name | Rubianol-D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.726724400000002 |
| Inchi | InChI=1S/C32H52O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-27,34-37H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)C)COC(=O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all