(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 12017269
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@H][C@H][C@@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C))O))O))CC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYENWMUXSKPFLC-KBEVHYEMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9655172413793104 |
| Logs | -4.917 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.849 |
| Synonyms | 28-homoteasterone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.111733000000002 |
| Inchi | InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
| Smiles | CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)O)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all