Withacoagulin
PubChem CID: 12115994
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| Compound Synonyms | Withacoagulin, 3DG8L7689J, UNII-3DG8L7689J, 601479-14-5, (6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one, Ergosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)-, CHEMBL2333676, ERGOSTA-2,5,14,24-TETRAEN-26-OIC ACID, 20,22,27-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (22R)- |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(1R)-1-[(8R,9S,10R,13R,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKTNOURYQAESEW-ZOKBQHMGSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.794 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.321 |
| Compound Name | Withacoagulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.621564200000002 |
| Inchi | InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5,7-8,10,18,21-22,24,29,32H,6,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all