(1S)-1-[(2S,4aR,4bR,8aS,10S,10aS)-10-hydroxy-2,4a,8,8a-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID: 101672365
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Erythroxylane diterpenoids |
| Deep Smiles | OC[C@H][C@@]C)CC[C@][C@H]C6)[C@@H]O)C[C@][C@@H]6CCC=C6C))))))C)))))C)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S)-1-[(2S,4aR,4bR,8aS,10S,10aS)-10-hydroxy-2,4a,8,8a-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H34O3 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3CCCCC3C2CC1 |
| Inchi Key | HMVFDPGLOYWHCR-MXURRZRCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7β-hydroxyfagonene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1S)-1-[(2S,4aR,4bR,8aS,10S,10aS)-10-hydroxy-2,4a,8,8a-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O3/c1-13-6-5-7-16-19(3)9-8-18(2,17(23)12-21)10-14(19)15(22)11-20(13,16)4/h6,14-17,21-23H,5,7-12H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@@]1(C[C@@H]([C@@H]3[C@@]2(CC[C@](C3)(C)[C@@H](CO)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Fagonia Cretica (Plant) Rel Props:Reference:ISBN:9788172362300