[(1S,3S,6R,8S,11R,12S,15R,16S,21R)-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-19-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
PubChem CID: 101316829
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,6R,8S,11R,12S,15R,16S,21R)-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-19-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRSFFUNLXARFPT-KZMUVVLGSA-N |
| Fcsp3 | 0.9375 |
| Logs | -5.429 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.751 |
| Compound Name | [(1S,3S,6R,8S,11R,12S,15R,16S,21R)-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-19-oxo-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.323536800000002 |
| Inchi | InChI=1S/C32H52O4/c1-20(33)36-26-14-17-30(7)22(28(26,4)5)11-15-29(6)19-32(35)18-12-21-27(2,3)25(34)13-16-31(21,8)24(32)10-9-23(29)30/h21-24,26,35H,9-19H2,1-8H3/t21-,22-,23-,24+,26-,29-,30-,31-,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4(C[C@@]3(CC[C@H]2C1(C)C)C)O)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients