Suberosol
PubChem CID: 21592340
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| Compound Synonyms | Suberosol, CHEBI:66531, (3beta,15alpha)-24-methylidenelanosta-7,9(11)-diene-3,15-diol, 24-Methylenelanosta-7,9(11)-diene-3beta,15alpha-diol, (3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthrene-3,15-diol, (3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol, SCHEMBL987847, CHEMBL456314, Lanosta-7,9(11)-diene-3,15-diol, 24-methylene-, (3beta,15alpha)-, AKOS040747514, Q27135139 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJRURUDEESYVHI-UJZFCZBUSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.841 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.571 |
| Compound Name | Suberosol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.249681800000001 |
| Inchi | InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21-,24-,25+,26+,27+,29-,30-,31-/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polyalthia Suberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all