Tamarixol
PubChem CID: 195318
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| Compound Synonyms | Tamarixol, 119708-41-7, D-Friedours-14-ene-3,28-diol, (3alpha)-, (3R,6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-2,3,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol, DTXSID80923086, 8a-(Hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidenedocosahydropicen-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-2,3,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEMDMGSTKZEUNY-DSNHVYDHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.015 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.065 |
| Compound Name | Tamarixol |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2943136000000015 |
| Inchi | InChI=1S/C30H50O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-26,31-32H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,25-,26-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H]1[C@@H](C(=C)C[C@]2([C@H]1C3CC[C@H]4[C@]([C@@H]3CC2)(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients