CID 6857422
PubChem CID: 6857422
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| Compound Synonyms | Pregnane, 24909-91-9, CHEBI:8386, DTXSID10425881, (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, NS00095888, Q2700511 |
|---|---|
| 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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CC[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWMFYGXQPXQEEM-WZBAXQLOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.339 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.301 |
| Synonyms | pregnane |
| Esol Class | Poorly soluble |
| Compound Name | CID 6857422 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.282 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 288.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.8611178 |
| Inchi | InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1 |
| Smiles | CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15008453 - 6. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17253842 - 7. Outgoing r'ship
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