(3R,4R,6aS,6bR,8S,8aS,12aR,14bS)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 133562223
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@H]O[C@H]OC=O)[C@@]CCCC[C@@H]6C=CCC[C@][C@]6C[C@@H]%14O)))C))C)CCC[C@@]6C)CC[C@H][C@]6C)C=O)O)))O[C@H]OC[C@@H][C@H][C@@H]6O))O))O))))))))))))))))))))C)C)))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3R,4R,6aS,6bR,8S,8aS,12aR,14bS)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H64O15 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | ARNBRPDSKOETGW-ZXLHCUQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dianchinenoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@H](C)OC(C)=O |
| Compound Name | (3R,4R,6aS,6bR,8S,8aS,12aR,14bS)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Exact Mass | 796.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 796.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H64O15/c1-36(2)13-14-41(35(52)56-33-31(49)29(47)28(46)22(17-42)54-33)20(15-36)19-7-8-23-37(3)11-10-26(55-32-30(48)27(45)21(43)18-53-32)40(6,34(50)51)24(37)9-12-38(23,4)39(19,5)16-25(41)44/h7,20-33,42-49H,8-18H2,1-6H3,(H,50,51)/t20-,21+,22+,23?,24?,25+,26-,27-,28+,29-,30+,31+,32-,33-,37+,38+,39+,40-,41+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@](C1CC[C@]3(C2CC=C4[C@@]3(C[C@@H]([C@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Reference:ISBN:9788185042145