Dysoxyhainic Acid H
PubChem CID: 50942506
Connections displayed (default: 10).
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| Compound Synonyms | Dysoxyhainic Acid H, CHEMBL1642041 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,4S,5R,8R,9R,10R,13R,14S,15R)-15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJFLQTYBOGSXCL-FBJARBBYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.603 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.936 |
| Compound Name | Dysoxyhainic Acid H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.658707400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19(2)20-12-16-30(8)23(28(20,6)15-13-24(31)32)10-9-22-25-21(26(3,4)33)11-14-27(25,5)17-18-29(22,30)7/h20-23,25,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22+,23+,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@]4([C@@H]3[C@@H](CC4)C(C)(C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dysoxylum Gobara (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dysoxylum Gotadhora (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dysoxylum Malabaricum (Plant) Rel Props:Reference: