Triptohypol F
PubChem CID: 91895434
Connections displayed (default: 10).
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| Compound Synonyms | Triptohypol F, 268541-26-0, CID 91895434, 11-Methoxy-12-oleanen-3-ol, (3beta,11alpha)-11-methoxyolean-12-en-3-ol, CHEBI:132343, DTXSID601317585, 11alpha-methoxyolean-12-en-3beta-ol, AKOS032961746, FS-9694, 3beta-hydroxy-11alpha-methoxyolean-12-ene, (3S,4AR,6AR,6BS,8AR,12AR,14R,14AR,14BS)-14-METHOXY-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-OL |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKGXBRHZFJRMOC-BCZIGNCTSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -6.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.628 |
| Compound Name | Triptohypol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.011281000000002 |
| Inchi | InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]1CC(CC2)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients