(2R)-2-[(1R)-1-[(4S,8S,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID: 102049520
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1R)-1-[(4S,8S,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USOMAXFKOLHZHW-SHQGZYLMSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.059 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.955 |
| Compound Name | (2R)-2-[(1R)-1-[(4S,8S,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.374157200000001 |
| Inchi | InChI=1S/C28H38O6/c1-15-13-23(34-25(32)18(15)14-29)16(2)28(33)12-10-19-17-5-6-21-22(30)7-8-24(31)27(21,4)20(17)9-11-26(19,28)3/h6-8,16-17,19-20,22-23,29-30,33H,5,9-14H2,1-4H3/t16-,17+,19+,20+,22+,23-,26+,27-,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C[C@@H]5O)C)C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients