(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(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-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101632351
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 337.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(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]CO))[C@H][C@@H][C@H]6O))O))O)))))))[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)))))C))O))))/C |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(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-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H90O21 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCC56CC57CCC5CCCC5C7CCC6C4)OC3)O2)OC1 |
| Inchi Key | ZVQYCHMNZFFTTA-LZHBMSMKSA-N |
| Rotatable Bond Count | 15.0 |
| Synonyms | thalictoside c |
| Functional Groups | C/C=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(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-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 1074.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.6 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1075.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H90O21/c1-23(19-55)9-10-28(57)24(2)27-13-15-52(8)32-12-11-31-50(5,6)33(14-16-53(31)22-54(32,53)18-17-51(27,52)7)73-47-43(67)40(64)44(26(4)70-47)74-49-45(75-48-42(66)37(61)34(58)25(3)69-48)39(63)36(60)30(72-49)21-68-46-41(65)38(62)35(59)29(20-56)71-46/h9,24-49,55-67H,10-22H2,1-8H3/b23-9-/t24-,25-,26+,27+,28?,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,51+,52-,53+,54-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[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)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)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