3beta,22S-dihydroxytirucalla-7,24-dien-23-one
PubChem CID: 56666806
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:69011, 3beta,22S-dihydroxytirucalla-7,24-dien-23-one, CHEMBL1835432, Q27137356, (3beta,13alpha,14beta,17alpha,20R,22S)-3,22-Dihydroxylanosta-7,24-dien-23-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5S,6R)-5-hydroxy-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLJVSIPTYGANIN-YWCQBWSOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3beta,22S-dihydroxytirucalla-7,24-dien-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9814082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,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(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C(=O)C=C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients