(14R,16R)-4'-(dichloromethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
PubChem CID: 5315111
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | O[C@H]C[C@@H]O)CC=CCCC6CCCC6CCC5CC)CO5)OCCCC6)CCl)Cl)))C))))))))))C))))))))C6))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (14R,16R)-4'-(dichloromethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42Cl2O4 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHKSBIWGMUSRLX-FKZRLAFPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.707 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.566 |
| Synonyms | abamagenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CCl, CO, COC(C)(C)OC |
| Compound Name | (14R,16R)-4'-(dichloromethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 513.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.700185200000003 |
| Inchi | InChI=1S/C28H42Cl2O4/c1-14-13-33-28(12-19(14)25(29)30)15(2)24-22(34-28)11-21-18-6-5-16-9-17(31)10-23(32)27(16,4)20(18)7-8-26(21,24)3/h5,14-15,17-25,31-32H,6-13H2,1-4H3/t14?,15?,17-,18?,19?,20?,21?,22?,23-,24?,26?,27?,28?/m1/s1 |
| Smiles | CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5([C@@H](C[C@@H](C6)O)O)C)C)C |
| Nring | 6.0 |
| 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 Sansevieria Trifasciata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all