6,16-Dihydroxylup-20(29)-en-3-one
PubChem CID: 44559198
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| Compound Synonyms | CHEMBL513709, DTXSID50962866, 6,16-Dihydroxylup-20(29)-en-3-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,4S,5aR,5bR,7R,7aR,11aR,11bR,13aS,13bR)-4,7-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBGPNLPABVUVKZ-POTXQNELSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.126 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.701 |
| Compound Name | 6,16-Dihydroxylup-20(29)-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.814008200000002 |
| Inchi | InChI=1S/C30H48O3/c1-17(2)18-11-13-28(6)23(33)16-29(7)19(24(18)28)9-10-21-27(5)14-12-22(32)26(3,4)25(27)20(31)15-30(21,29)8/h18-21,23-25,31,33H,1,9-16H2,2-8H3/t18-,19-,20+,21+,23-,24+,25-,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@@H](C[C@]4([C@@]3(C[C@@H]2O)C)C)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all