20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol
PubChem CID: 70697738
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| Compound Synonyms | 20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol, (3beta,6alpha,12beta,24S)-dammar-25-ene-3,6,12,20,22,24-hexol, CHEBI:65722, Q27134208 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R,5S)-2,3,5-trihydroxy-6-methylhept-6-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C30H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLRZIFDQYSWFML-ZOFAZQJHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 20(R),22(xi),24(S)-dammar-25(26)-ene-3beta,6alpha,12beta,20,22,24-hexanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.376 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 508.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 508.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1148880000000005 |
| Inchi | InChI=1S/C30H52O6/c1-16(2)18(31)14-23(35)30(8,36)17-9-12-28(6)24(17)19(32)13-21-27(5)11-10-22(34)26(3,4)25(27)20(33)15-29(21,28)7/h17-25,31-36H,1,9-15H2,2-8H3/t17-,18-,19+,20-,21+,22-,23?,24-,25-,27+,28+,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@H](CC([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)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients