Podecdysone B
PubChem CID: 441831
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| Compound Synonyms | Podecdysone B, 22612-27-7, (2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one, (22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one, C08832, CHEBI:28688, DTXSID50331639, HY-N6897, AKOS040740873, MS-28512, CS-0100509, G16962, Q27103838 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C27H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEFMTBQZWMUASH-IILZZRPCSA-N |
| Fcsp3 | 0.8148148148148148 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Podecdysone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.938987400000001 |
| Inchi | InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1 |
| Smiles | C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients