Rubianol-E
PubChem CID: 21629627
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| Compound Synonyms | rubianol-e, ((1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-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)-10-acetyloxy-1,6,9-trihydroxy-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, CHEMBL506046 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| 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)-10-acetyloxy-1,6,9-trihydroxy-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 | 5.1 |
| Molecular Formula | C34H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLOLVKCRAVUVOL-GGGLRNFQSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.666 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.185 |
| Compound Name | Rubianol-E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 574.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.214453800000002 |
| Inchi | InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3/t22-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33+,34+/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)OC(=O)C)C)O)C)C)COC(=O)C)O |
| Nring | 5.0 |
| 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