Ergosta-5,7,22-trien-3-ol
PubChem CID: 247705
Connections displayed (default: 10).
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| Compound Synonyms | ergosta-5,7,22-trien-3-ol, NSC62791, Spectrum_000613, SpecPlus_000039, Spectrum2_000201, Spectrum3_000187, Spectrum4_001507, NCIOpen2_008360, KBioGR_002173, KBioSS_001093, DivK1c_006135, SPBio_000181, CHEMBL3185842, KBio1_001079, KBio2_001093, KBio2_003661, KBio2_006229, KBio3_001213, DTXSID80861590, BCP12869, (24xi)-Ergosta-5,7,22-trien-3-ol, NCGC00095486-03, NCI60_008975, NS00080351, D2, Pro-Vitamin, Ergosterol, Pro Vitamin D2, (3beta,9beta,10alpha,22E)-Ergosta-5,7,22-trien-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 | 712.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNVPQKQSNYMLRS-UHFFFAOYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -6.794 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.737 |
| Compound Name | Ergosta-5,7,22-trien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.716185800000001 |
| Inchi | InChI=1S/C28H44O/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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3 |
| Smiles | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Viscum Coloratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all