[(1S,3R,6S,7R,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate
PubChem CID: 162991432
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,7R,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H48O9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQPWURSJMXLUAW-PRGDTSQMSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.216 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.434 |
| Compound Name | [(1S,3R,6S,7R,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-(sulfooxymethyl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.274 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.096101800000002 |
| Inchi | InChI=1S/C30H48O9S2/c1-19(2)15-21(31)16-20(3)22-9-11-28(6)24-8-7-23-26(4,18-38-40(32,33)34)25(39-41(35,36)37)10-12-29(23)17-30(24,29)14-13-27(22,28)5/h15,20,22-25H,7-14,16-18H2,1-6H3,(H,32,33,34)(H,35,36,37)/t20-,22-,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Hispidum (Plant) Rel Props:Source_db:cmaup_ingredients