Epihippuristanol
PubChem CID: 330750
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| Compound Synonyms | EPIHIPPURISTANOL, 22-epi-hippuristanol, (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,5'-oxolane)-7,11,16-triol, (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol, CHEMBL458245, HPHXKNOXVBFETI-FELJEYOCSA-N, BDBM50482567, NSC320006, NSC-320006, DESACETOXYHIPPURIN-1 (B710962K323) |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C28H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPHXKNOXVBFETI-FELJEYOCSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.069 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.201 |
| Compound Name | Epihippuristanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.341960200000002 |
| Inchi | InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1 |
| Smiles | C[C@H]1C[C@@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)C)(C)O)OC1(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients