(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 101631770
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC(CC4CCC56CC57CCC5CCCC5C7CCC6C4)CC3)C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC/C=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))C)))))C))O))))/C |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H80O16 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 |
| Inchi Key | NEXOJELFRVHFMW-DIFNOWTOSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | thalictoside a |
| Functional Groups | C/C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(Z,2S)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Exact Mass | 912.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.545 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H80O16/c1-22(19-49)9-10-27(50)23(2)26-13-15-46(8)30-12-11-29-44(5,6)31(14-16-47(29)21-48(30,47)18-17-45(26,46)7)63-42-39(58)36(55)40(25(4)61-42)64-43-38(57)35(54)33(52)28(62-43)20-59-41-37(56)34(53)32(51)24(3)60-41/h9,23-43,49-58H,10-21H2,1-8H3/b22-9-/t23-,24+,25+,26+,27?,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43-,45+,46-,47+,48-/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]56C[C@]57CC[C@@]8([C@H](CC[C@]8([C@@H]7CC[C@H]6C4(C)C)C)[C@H](C)C(C/C=C(/C)\CO)O)C)C)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042145