Pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2(7),3,5,10,12,14,16(21),17,19-nonaene-3,5,12,13,17,19-hexol
PubChem CID: 101631690
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2(7),3,5,10,12,14,16(21),17,19-nonaene-3,5,12,13,17,19-hexol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTDMMBJTUPNCEV-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.954 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.566 |
| Compound Name | Pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2(7),3,5,10,12,14,16(21),17,19-nonaene-3,5,12,13,17,19-hexol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4760219333333335 |
| Inchi | InChI=1S/C21H16O6/c22-9-1-8-2-11-12-6-15(24)16(25)7-14(12)21(19(8)17(26)4-9)20-13(11)3-10(23)5-18(20)27/h1,3-7,11,21-27H,2H2 |
| Smiles | C1C2C3=CC(=C(C=C3C(C4=C1C=C(C=C4O)O)C5=C2C=C(C=C5O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients