Totaradiol
PubChem CID: 9995105
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| Compound Synonyms | Totaradiol, 3772-56-3, (2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol, 14-Isopropylpodocarpa-8,11,13-triene-3beta,13-diol, (+)-Totaradiol, CHEMBL446064, DTXSID001114442, (+)-Totaradiol, 3-Hydroxytotarol, HY-N1137, AKOS032962347, FS-9846, DA-48590, CS-0016425, (2S,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-1,1,4a-trimethyl-8-(1-methylethyl)-2,7-phenanthrenediol, (2S,4AS,10AR)-8-ISOPROPYL-1,1,4A-TRIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-2,7-DIOL |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NORGIWDZGWMMGU-ABSDTBQOSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.044 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.264 |
| Compound Name | Totaradiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.114457781818182 |
| Inchi | InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all