Dehydroeburicoic Acid
PubChem CID: 15250826
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| Compound Synonyms | Dehydroeburicoic acid, Dehydrotrametenolic acid, 6879-05-6, dehydroeburicoicacid, (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid, CHEBI:80817, Dehydroeburicoate, Dehydrotrametenolate, (2R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid, Dehydrotrametenolicacid, Dehydrotrametenolic acid?, 24-methylene-3-oxolanosta-7,9(11)-dien-21-oic acid, CHEMBL1744446, SCHEMBL18195826, HY-N2490, AKOS037514512, AC-34636, DA-52404, MS-28661, CS-0022761, C16950, Q27149860, (2r)-2-[(3s,5r,10s,13r,14r,17r)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta [a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic 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 | 923.0 |
| 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-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C31H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONFPYGOMAADWAT-OXUZYLMNSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -5.059 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.979 |
| Compound Name | Dehydroeburicoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.201076400000002 |
| Inchi | InChI=1S/C31H48O3/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/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(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(CC=C3C2=CC[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 Litsea Turfosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all