(2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 5317804
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEHNFCJEPBMDAR-HMNXJBICSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.638 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.287 |
| Compound Name | (2S,3R,5R,10R,13R,17S)-17-[(2R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8599826000000017 |
| Inchi | InChI=1S/C30H50O7/c1-7-18(17(2)16-31)12-25(35)29(6,36)23-9-11-30(37)20-13-24(34)28(5)15-22(33)21(32)14-27(28,4)19(20)8-10-26(23,30)3/h13,17-19,21-23,25,31-33,35-37H,7-12,14-16H2,1-6H3/t17?,18?,19?,21-,22+,23-,25?,26+,27+,28-,29+,30?/m0/s1 |
| Smiles | CCC(CC([C@@](C)([C@H]1CCC2([C@@]1(CCC3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)C)O)O)O)C(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients