24-nor-cholest-5,22E-dien-3beta-ol
PubChem CID: 15599441
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| Compound Synonyms | 24-nor-cholest-5,22E-dien-3beta-ol, 24-Norcholesta-5,22-dien-3beta-ol, 38788-81-7, SCHEMBL21231098, DTXSID801279896, LMST01031050, 22-trans-24-Norcholesta-5,22-dien-3I(2)-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/CC)C))))C))))))C))))))))C6))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKWBRNDZAJHCMT-LMLIWZCBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8461538461538461 |
| Logs | -6.512 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.921 |
| Synonyms | 24-norcholest-5,22-dien-3beta-ol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, CO |
| Compound Name | 24-nor-cholest-5,22E-dien-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.324 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 370.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.6018502 |
| Inchi | InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3/b7-6+/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
| Smiles | C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Canariensis (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Pittosporum Tobira (Plant) Rel Props:Source_db:npass_chem_all