Carpinontriol B
PubChem CID: 11035325
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| Compound Synonyms | carpinontriol B, (10R,11S,12S)-3,10,11,12,17-Pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, (10R,11S,12S)-3,10,11,12,17-pentahydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, CHEMBL520000, 473451-73-9, HY-N8358, CS-0143549 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (10R,11S,12S)-3,10,11,12,17-pentahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXRHVUWGMADGQP-FHWLQOOXSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.894 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.869 |
| Compound Name | Carpinontriol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9728506000000006 |
| Inchi | InChI=1S/C19H20O6/c20-14-4-1-10-2-6-16(22)18(24)19(25)17(23)9-11-3-5-15(21)13(8-11)12(14)7-10/h1,3-5,7-8,17-21,23-25H,2,6,9H2/t17-,18-,19-/m0/s1 |
| Smiles | C1CC(=O)[C@@H]([C@H]([C@H](CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpinus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients