7-Dehydrositosterol
PubChem CID: 5283634
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| Compound Synonyms | 7-Dehydrositosterol, 521-04-0, UNII-A6478ODO9X, Stigmasta-5,7-dien-3beta-ol, A6478ODO9X, EINECS 208-300-5, .DELTA.7-SITOSTEROL, 7-DEHYDROSITOSTEROL [MI], DTXSID50200093, .DELTA.5,7-STIGMASTADIENOL, (3S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, 5,7-cholestadien-24 alpha-ethyl-3-beta-ol, (3.BETA.)-STIGMASTA-5,7-DIEN-3-OL, STIGMASTA-5,7-DIEN-3-OL, (3.BETA.)-, 24(R)-ETHYLCHOLESTA-5,7-DIEN-3.BETA.-OL, Stigmasta-5,7-dien-3-beta-ol, not irradiated, (3S,9S,10R,13R,14R,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, DELTA7-SITOSTEROL, 7-Dehydro-beta-sitosterol, SCHEMBL465805, DELTA5,7-STIGMASTADIENOL, DTXCID50122584, ARVGMISWLZPBCH-XHVHEOSNSA-N, LMST01040120, (3BETA)-STIGMASTA-5,7-DIEN-3-OL, STIGMASTA-5,7-DIEN-3-OL, (3BETA)-, 24(R)-ETHYLCHOLESTA-5,7-DIEN-3BETA-OL, Q4116467, 208-300-5 |
|---|---|
| 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 | Ergostane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARVGMISWLZPBCH-XHVHEOSNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.7 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.531 |
| Synonyms | 7-dehydrositosterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CC=C(C)CC1, CO |
| Compound Name | 7-Dehydrositosterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.515252400000001 |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all