Vsdlhcokeduyjk-xnysynoysa-
PubChem CID: 21672546
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| Compound Synonyms | VSDLHCOKEDUYJK-XNYSYNOYSA-, InChI=1/C32H52O5/c1-17(2)20-14-22(35)26-29(20,6)12-13-31(8)25-19(10-11-32(26,31)9)30(7)16-23(36)27(37-18(3)33)28(4,5)24(30)15-21(25)34/h10,17,20-27,34-36H,11-16H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,31-,32+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6,10-trihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSDLHCOKEDUYJK-XNYSYNOYSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.441 |
| Compound Name | Vsdlhcokeduyjk-xnysynoysa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5755306000000004 |
| Inchi | InChI=1S/C32H52O5/c1-17(2)20-14-22(35)26-29(20,6)12-13-31(8)25-19(10-11-32(26,31)9)30(7)16-23(36)27(37-18(3)33)28(4,5)24(30)15-21(25)34/h10,17,20-27,34-36H,11-16H2,1-9H3/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)OC(=O)C)O)C)O)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients