Laxiracemosin H
PubChem CID: 46918651
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| Compound Synonyms | Laxiracemosin H, 1241871-28-2, CHEBI:69007, 3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione, 3-[(5alpha,13alpha,14beta,17alpha)-4,4,14-Trimethyl-3-oxoandrost-7-en-17-yl]-1H-pyrrole-2,5-dione, 3-((5alpha,13alpha,14beta,17alpha)-4,4,14-trimethyl-3-oxoandrost-7-en-17-yl)-1H-pyrrole-2,5-dione, 3-((5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)pyrrole-2,5-dione, CHEMBL1835389, HY-N3396, AKOS040761977, DA-64886, CS-0024104, Q27137352, 3-[(5,13,14,17)-4,4,14-Trimethyl-3-oxoandrost-7-en-17-yl]-1H-pyrrole-2,5-dione, Laxiracemosine H |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H35NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MBOKEBRRTSUMOO-CVRFEKSNSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.339 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.902 |
| Compound Name | Laxiracemosin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 409.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.262 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 409.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.337334000000001 |
| Inchi | InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all