Withacoagulin G
PubChem CID: 71524297
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| Compound Synonyms | Withacoagulin G, (2R)-2-((1S)-1-hydroxy-1-((8S,9S,10R,13S,14S,17R)-17-hydroxy-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, (2R)-2-[(1S)-1-hydroxy-1-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-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, CHEMBL2333671 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-[(1S)-1-hydroxy-1-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-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 | 2.8 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHNXPBONLRCQFD-VOQRJTHWSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.224 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.553 |
| Compound Name | Withacoagulin G |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.304857200000001 |
| Inchi | InChI=1S/C28H38O6/c1-16-14-23(34-24(31)19(16)15-29)27(4,32)28(33)13-11-20-18-9-8-17-6-5-7-22(30)26(17,3)21(18)10-12-25(20,28)2/h5,7-8,18,20-21,23,29,32-33H,6,9-15H2,1-4H3/t18-,20-,21-,23+,25-,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)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