(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'R,5'S,6S,7S,9S,13R,16S,18S,19S)-3',19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 20056351
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CO[C@][C@@H]C6)O))OCC[C@@H]5C))[C@@][C@@H]C5)CC[C@H]O)[C@@H][C@]C6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'R,5'S,6S,7S,9S,13R,16S,18S,19S)-3',19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H64O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Inchi Key | BMZVZISUTWQFIR-QPOYQENBSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | torvonin b |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3'R,5'S,6S,7S,9S,13R,16S,18S,19S)-3',19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 740.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(40)24-12-20(7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-34(32(45)30(43)19(4)49-36)51-35-33(46)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17-,18+,19+,20-,21?,22?,23-,24+,25-,26?,27+,28?,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 |
| Smiles | C[C@H]1C[C@H]([C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CCC5C4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)C)O)C)C)OC1)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 Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788185042145