Picfeltarraegenin I
PubChem CID: 343254
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| Compound Synonyms | Picfeltarraegenin I, NSC382609, 82145-63-9, DTXSID90321872, NSC-382609, 19-Norlanosta-5,23-diene-11,22-dione, 20,24-epoxy-3,16-dihydroxy-9-methyl-, (3alpha,9beta,10alpha,16alpha)- |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-propan-2-ylfuran-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NROSHSGZKWDRMB-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Picfeltarraegenin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.295997400000002 |
| Inchi | InChI=1S/C30H44O5/c1-16(2)20-13-23(33)30(8,35-20)25-19(31)14-27(5)21-11-9-17-18(10-12-22(32)26(17,3)4)29(21,7)24(34)15-28(25,27)6/h9,13,16,18-19,21-22,25,31-32H,10-12,14-15H2,1-8H3 |
| Smiles | CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients