Epitaondiol
PubChem CID: 156834
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epitaondiol, 75598-52-6, DTXSID80226504, (1R,2R,11S,14R,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol, (1R,2R,11S,14R,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo(12.8.0.02,11.04,9.015,20)docosa-4(9),5,7-triene-6,18-diol, DTXCID40148995, 16,24-Cyclo-D(17alpha)-homo-17a-oxachola-16,20(22),23-triene-3,23-diol, 4,4,8-trimethyl-, (3beta,5alpha,14beta)-, 16,24-Cyclo-D(17alpha)-homo-17a-oxachola-16,20(22),23-triene-3,23-diol, 4,4,8-trimethyl-, (3beta,5alpha,14beta)- |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,11S,14R,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRMHPGVONLYGQD-GGQWBCBCSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.379 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.001 |
| Compound Name | Epitaondiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7483068 |
| Inchi | InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21+,22-,25-,26+,27-/m0/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@H]3C2)C)(C)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients