Lucialdehyde D
PubChem CID: 11511059
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| Compound Synonyms | Lucialdehyde D, (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal, (E,6R)-2-methyl-6-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta(a)phenanthren-17-yl)hept-2-enal, CHEBI:221745, 873061-78-0 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMWGWTNMXOQIAG-OLYQEQHRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.415 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.25 |
| Compound Name | Lucialdehyde D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.792704400000002 |
| Inchi | InChI=1S/C30H42O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,23H,8,10-16H2,1-7H3/b18-9+/t19-,20-,23+,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Barleria Strigosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients