Dehydroergosterol
PubChem CID: 6436660
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| Compound Synonyms | Dehydroergosterol, 516-85-8, Ergosta-5,7,9(11),22-tetraen-3beta-ol, 9(11)-Dehydroergosterol, UNII-123R6KJQ51, (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol, 123R6KJQ51, delta(5,7,9(11)22)-Ergostatetraen-3-ol, DEHYDROERGOSTEROL [MI], CHEBI:64762, DEHYDROERGOSTEROL, (+)-, Ergosta-5,7,9(11),22-tetraen-3-ol, (3.beta.,22E)-, Ergosta-5,7,9(11),22-tetraen-3b-ol, (22E)-ergosta-5,7,9(11),22-tetraen-3beta-ol, (3beta,22E)-ergosta-5,7,9(11),22-tetraen-3-ol, Ergosta-5,7,9(11),22-tetraen-3-ol, (3beta,22E)-, (22E,24R)-ERGOSTA-5,7,9(11),22-TETRAEN-3.BETA.-OL, (3.BETA.,22E)-ERGOSTA-5,7,9(11),22-TETRAEN-3-OL, (3S,10S,13R,14R,17R)-17-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-3-ol, dehydroergosterol (DHE), QSVJYFLQYMVBDR-CMNOFMQQSA-N, DTXSID601026574, AAA51685, LMST01031023, AKOS040756082, NCGC00485372-01, AS-82976, HY-118667, CS-0067723, Ergosta-5,7,9(11),22-tetraen-3I2-ol, Ergosta-5,7,9(11),22-tetraen-3 beta-ol, G91057, (3b,22E)-Ergosta-5,7,9(11),22-tetraen-3-ol, Q27133411, Ergosta-5,7,9(11),22-tetraen-3beta-ol, ~96% (HPLC), (22E,24R)-ERGOSTA-5,7,9(11),22-TETRAEN-3BETA-OL, (3beta,22E)-Ergosta-5,7,9(11),22-tetraen-3-ol, (22E)-Ergosta-5,7,9(11),22-tetraen-3beta-ol, (22E,24R)-Ergosta-5,7,9(11),22-tetraen-3beta-ol, 9(11)-Dehydroergosterol, Ergosta-5,7,9(11),22-tetraenol, (3S,10S,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,10,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C28H42O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSVJYFLQYMVBDR-CMNOFMQQSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.758 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.949 |
| Compound Name | Dehydroergosterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.324 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 394.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.344586600000001 |
| Inchi | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Mundtii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cotoneaster Simonsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Remijia Bicolorata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients