(3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
PubChem CID: 118721998
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| Compound Synonyms | CHEMBL3357164 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBEUDPAEKGPXDG-GDOFUNGGSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.766 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.755 |
| Compound Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-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 | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.126106600000001 |
| Inchi | InChI=1S/C30H52O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,19-26,31-33H,9,11-17H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients