Eburicoic Acid
PubChem CID: 73402
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| Compound Synonyms | Eburicoic acid, 560-66-7, Eburcoic acid, NSC 41969, FE37KG6A7Q, (2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3 ,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-m ethyl-5-methylidene-heptanoic acid, (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid, 3beta-Hydroxy-24-methylene-8-lanostene-21-oic acid, Eburicoate, NSC-41969, (2R)-2-((2S,5S,7R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-6-methyl-5-methylideneheptanoate, (2R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid, (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-Hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate, UNII-FE37KG6A7Q, 3 beta-hydroxy-24-methylene-8-lanostene-21-oic acid, CHEMBL179188, SCHEMBL18195824, GLXC-18055, AKOS040760373, FE65535, DA-52788, MS-28713, HY-122951, CS-0090665, Lanost-8-en-21-oic acid, 3-hydroxy-24-methylene-, (3beta)-, (r)-2-((3s,5r,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methyleneheptanoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGMQOYZVOPASJF-OXUZYLMNSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.953 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.91 |
| Compound Name | Eburicoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.402575600000001 |
| Inchi | InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h19,21-22,25-26,32H,3,9-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1 |
| Smiles | CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Granulata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pothos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all