Stigmasta-7,22-dien-3beta,4beta-diol
PubChem CID: 129824644
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| Compound Synonyms | stigmasta-7,22-dien-3beta,4beta-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))C=C[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| 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 | 708.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4R,9R,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | RVSUMDCPZDZVRT-FECVESBUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | stigmasta-7,22-dien-3beta,4beta-diol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CC=CC, CO |
| Compound Name | Stigmasta-7,22-dien-3beta,4beta-diol |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | True |
| 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/C29H48O2/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(31)26(30)15-17-29(25,6)24(21)14-16-28(22,23)5/h8-10,18-20,22-27,30-31H,7,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25?,26+,27-,28-,29-/m1/s1 |
| Smiles | CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C)C(C)C |
| 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 Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9770972795006