Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (5beta,6alpha,17alpha,22R)-
PubChem CID: 145977883
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| Compound Synonyms | 78286-00-7, (2R)-2-((1S)-1-((5S,6S,8R,9S,10R,13S,14R,17S)-6-chloro-5,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-4,5-dimethyl-2,3-dihydropyran-6-one, (2R)-2-[(1S)-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-6-chloro-5,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one, CHEMBL4206125, DTXSID501112708, Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (5beta,6alpha,17alpha,22R)-, Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, I -lactone, (5I(2),6I+/-,17I+/-,22R)- |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-[(1S)-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-6-chloro-5,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H39ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSFWZSDSZFDOMA-KMMUWFSYSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.258 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.436 |
| Compound Name | Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (5beta,6alpha,17alpha,22R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.238 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 523.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2299092000000025 |
| Inchi | InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=CC5)C)O)Cl)C)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients