sodium
PubChem CID: 101836404
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(C7CCCCC7CC7CCCCC7)CC6CCC54)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H][C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]C)[C@@]O5)O)CC[C@@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C)))))[C@@H][C@H][C@@H]6OS=O)=O)[O-]))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O.[Na+] |
| Heavy Atom Count | 67.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C4CCC(C5OCCCC5OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | sodium, [(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H73NaO20S |
| Scaffold Graph Node Bond Level | C1=C2CC(C3OCCCC3OC3CCCCO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVMODUISYXGXFR-OFIJDRGQSA-M |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.256 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.749 |
| Synonyms | prototribestin |
| Functional Groups | CC=C(C)C, CO, COC, COS(=O)(=O)[O-], CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)O, [Na+] |
| Compound Name | sodium, [(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 988.431 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 988.431 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 989.1 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H74O20S.Na/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58, /h6,19-22,24-42,46-55H,7-18H2,1-5H3,(H,56,57,58), /q, +1/p-1/t19-,20-,21-,22-,24+,25-,26-,27?,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+, /m0./s1 |
| Smiles | C[C@H]1[C@H]2C(C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)OS(=O)(=O)[O-])O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O.[Na+] |
| Nring | 8.0 |
| 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 Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all