6Beta-Hydroxybetulin
PubChem CID: 11351601
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6beta-Hydroxybetulin, 6b-Hydroxybetulin, (1R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysene-7,9-diol, (1R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol, CHEMBL470037 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIMQXVMTMZJGCO-CWSOLWDWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.65 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.771 |
| Compound Name | 6Beta-Hydroxybetulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.924307400000002 |
| Inchi | InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-22-27(5)12-11-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22+,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(CC[C@@H](C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)CO |
| 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