Cneorin-NP36
PubChem CID: 14136871
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| Compound Synonyms | Cneorin-NP36, CHEBI:69012, (13alpha,14beta,17alpha,20R,22S,23S,24S)-22,23:24,25-Diepoxylanost-7-en-3-one, (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, (5R,9R,10R,13S,14S,17S)-17-((1R)-1-((2S,3S)-3-((2S)-3,3-dimethyloxiran-2-yl)oxiran-2-yl)ethyl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one, CHEMBL1835429, Q27137357, (13a,14b,17a,20R,22S,23S,24S)-22,23:24,25-Diepoxylanost-7-en-3-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | AQUMMBMETGRMAU-LQJOTZTKSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | Cneorin-NP36 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.530909000000001 |
| Inchi | InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24+,25+,28-,29+,30-/m1/s1 |
| Smiles | C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@H]5[C@H](O5)[C@H]6C(O6)(C)C |
| Xlogp | 6.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O3 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients