(1R,4S,7S,9S,10S,13R,15R)-7-[(2R,3R,4R,5R,6R)-4-carboxy-4-hydroxy-5-[(2S,3S)-3-hydroxy-3-(hydroxymethyl)-4,5-dioxooxolan-2-yl]oxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
PubChem CID: 101619594
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC(CC3CCC4CCC56CC(C)C(CCC5C4C3)C6)CC2)CC1C |
| Np Classifier Class | Norkaurane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCC=O)O))C=O)O))[C@@H][C@]C6)C)[C@@H]CC[C@@H]C[C@@]6CC%10))[C@H]O)C5=C)))))))))))))))[C@@H][C@@][C@@H]6O[C@H]OC=O)C=O)[C@]5O)CO)))))))))O)C=O)O)))OC=O)CCC)C |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CCC(OC5CCC(OC6CC(O)C(O)O6)CO5)CC4C2CCC1C3 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4S,7S,9S,10S,13R,15R)-7-[(2R,3R,4R,5R,6R)-4-carboxy-4-hydroxy-5-[(2S,3S)-3-hydroxy-3-(hydroxymethyl)-4,5-dioxooxolan-2-yl]oxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O19 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCC(OC5CCC(OC6CC(=O)C(=O)O6)CO5)CC4C2CCC1C3 |
| Inchi Key | UXVZRKZBLOAJFI-ORLDSBEOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | carboxyparquin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@@H]1CC(=O)C(=O)O1 |
| Compound Name | (1R,4S,7S,9S,10S,13R,15R)-7-[(2R,3R,4R,5R,6R)-4-carboxy-4-hydroxy-5-[(2S,3S)-3-hydroxy-3-(hydroxymethyl)-4,5-dioxooxolan-2-yl]oxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Exact Mass | 798.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 798.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H50O19/c1-15(2)9-22(40)54-26-28(53-19(13-38)25(37(26,51)31(48)49)55-32-36(50,14-39)24(42)27(43)56-32)52-18-11-33(4)20-6-5-17-10-34(20,23(41)16(17)3)8-7-21(33)35(12-18,29(44)45)30(46)47/h15,17-21,23,25-26,28,32,38-39,41,50-51H,3,5-14H2,1-2,4H3,(H,44,45)(H,46,47)(H,48,49)/t17-,18+,19-,20+,21+,23-,25-,26+,28-,32+,33+,34-,36-,37-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@]1(C(=O)O)O)O[C@@H]2[C@](C(=O)C(=O)O2)(CO)O)CO)O[C@H]3C[C@]4([C@@H]5CC[C@@H]6C[C@@]5(CC[C@@H]4C(C3)(C(=O)O)C(=O)O)[C@@H](C6=C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Reference:ISBN:9788172362089