(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14,15-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID: 134140700
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| Compound Synonyms | CHEMBL3926024 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14,15-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJZWKHAPQJMKGI-JTJCHTCWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.141 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.779 |
| Compound Name | (2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14,15-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.581751000000002 |
| Inchi | InChI=1S/C28H38O7/c1-14-11-20(35-24(32)15(14)2)16(3)18-12-23(31)28(34)19-13-22(30)27(33)9-6-7-21(29)26(27,5)17(19)8-10-25(18,28)4/h6-7,12,16-17,19-20,22-23,30-31,33-34H,8-11,13H2,1-5H3/t16-,17-,19+,20+,22+,23+,25+,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients