(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
PubChem CID: 53316854
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| Compound Synonyms | CHEMBL1669120 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRJCMCBXAVZZTO-HDFOMQQSSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.25 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.432 |
| Compound Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.592193400000002 |
| Inchi | InChI=1S/C30H54O5/c1-26(2,35-8)13-9-10-19(31)18-11-15-29(6)24(18)20(32)16-22-28(5)14-12-23(34)27(3,4)25(28)21(33)17-30(22,29)7/h18-25,31-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24+,25+,28-,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@H](CCCC(C)(C)OC)O)C)O)C)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all