[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID: 101664025
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5[C@@H]OC=O)C)))C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O)))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O10 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCCCO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | UDLLMCYFERZZOM-INPBMJQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | hemidescine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CO, COC, C[C@H](OC)OC |
| Compound Name | [(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H58O10/c1-19(42-22(4)37)25-12-15-36(40)27-9-8-23-16-24(10-13-34(23,5)26(27)11-14-35(25,36)6)45-31-18-29(41-7)33(21(3)44-31)46-30-17-28(38)32(39)20(2)43-30/h8,19-21,24-33,38-40H,9-18H2,1-7H3/t19-,20+,21+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C3)O)[C@H](C)OC(=O)C)C)C)C)O)O |
| 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 Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145