Hypodiol
PubChem CID: 101936045
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| Compound Synonyms | Hypodiol, 198129-86-1, (-)-Hypodiol, CHEBI:132341, DTXSID401287170, olean-13(18)-ene-3beta,11alpha-diol, 3beta,11alpha-dihydroxy-olean-13(18)-ene, (3beta,11alpha)-olean-13(18)-ene-3,11-diol, Olean-13(18)-ene-3,11-diol, (3I(2),11I+/-)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,14-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLLRCYPRRCRXHG-KQCVGMHHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.543 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.6 |
| Compound Name | Hypodiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.435913600000001 |
| Inchi | InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=C1CC(CC2)(C)C)C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients