Stigmastan-6,22-dien, 3,5-dedihydro-
PubChem CID: 5364573
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| Compound Synonyms | Stigmastan-6,22-dien, 3,5-dedihydro-, SWEYKBVRBGXPQD-CMDGGOBGSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C(CCC45CC4CCC35)C2C1 |
| Np Classifier Class | Ergostane steroids, Stigmastane steroids |
| Deep Smiles | CCCCC)C))/C=C/CCCCCC5C)CCCC6C=CCC6C)CCC5C6)))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC3C(CCC45CC4CCC35)C2C1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadec-8-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46 |
| Scaffold Graph Node Bond Level | C1=CC23CC2CCC3C2CCC3CCCC3C12 |
| Inchi Key | SWEYKBVRBGXPQD-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3,5-dehydrostigmasta-6,22-diene |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=CC |
| Compound Name | Stigmastan-6,22-dien, 3,5-dedihydro- |
| Exact Mass | 394.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.36 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 394.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29-18-22(29)12-16-28(29,6)26(23)14-15-27(24,25)5/h8-9,13,17,19-26H,7,10-12,14-16,18H2,1-6H3/b9-8+ |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2C=CC45C3(CCC4C5)C)C)C(C)C |
| 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 Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698610