24,25-Epoxytirucall-7-ene-3,23-dione
PubChem CID: 72551428
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| Compound Synonyms | 24,25-epoxytirucall-7-ene-3,23-dione, CHEBI:69004, Q27137349, (13alpha,14beta,17alpha,20xi,24R)-24,25-epoxylanost-7-ene-3,23-dione |
|---|---|
| Topological Polar Surface Area | 46.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLEVBDQGRCWBIO-OBDUWLSNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 24,25-Epoxytirucall-7-ene-3,23-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.395609000000001 |
| Inchi | InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,28+,29-,30+/m0/s1 |
| Smiles | CC(CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)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