Dysolenticin I
PubChem CID: 72551431
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| Compound Synonyms | Dysolenticin I, CHEBI:69006, (13alpha,14beta,17alpha,20xi,24R)-21-methoxy-21,23-dioxo-24,25-epoxylanost-7-en-3-one, Methyl (2R)-4-((2R)-3,3-dimethyloxiran-2-yl)-4-oxo-2-((1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo(8.7.0.0,.0,)heptadec-9-en-14-yl)butanoic acid, Methyl (2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]butanoic acid, Q27137351 |
|---|---|
| Topological Polar Surface Area | 73.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVTNHGHXAGBGOD-HQOFTSHHSA-N |
| Fcsp3 | 0.8387096774193549 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Dysolenticin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.950564800000001 |
| Inchi | InChI=1S/C31H46O5/c1-27(2)23-10-9-21-20(29(23,5)14-13-24(27)33)12-16-30(6)19(11-15-31(21,30)7)18(26(34)35-8)17-22(32)25-28(3,4)36-25/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,29+,30-,31+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)OC)C)C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients