(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101678903
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 238.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H71NO15 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 |
| Inchi Key | CQRUYUGBBOLYTD-QOYNBSPSSA-N |
| Rotatable Bond Count | 7.0 |
| Synonyms | anguivine |
| Functional Groups | CC=C(C)C, CN[C@@](C)(C)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 853.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 853.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 854.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788171360536