Dysolenticin A
PubChem CID: 56673749
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| Compound Synonyms | Dysolenticin A, CHEMBL1835379 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S)-3-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEMYFRUQBYQMQP-UEEAHXKXSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Dysolenticin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.442395800000003 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18-,19+,20+,22+,23-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@](C(=O)OC5)(C(C)(C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients