[(1S,3S,6S,8S,11R,12S,15S,16S,19S,21R,23R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-8-yl] acetate
PubChem CID: 162920546
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3S,6S,8S,11R,12S,15S,16S,19S,21R,23R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOUOJKOZFHRAFF-ILDYRLKJSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.481 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.823 |
| Compound Name | [(1S,3S,6S,8S,11R,12S,15S,16S,19S,21R,23R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-8-yl] 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.537736800000002 |
| Inchi | InChI=1S/C32H52O4/c1-19(33)35-25-13-16-30(7)20(28(25,4)5)11-14-29(6)18-32-22(10-9-21(29)30)31(8)15-12-24(34)27(2,3)23(31)17-26(32)36-32/h20-26,34H,9-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,29+,30+,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5C[C@@H]6[C@]4(O6)C[C@@]3(CC[C@@H]2C1(C)C)C)(C)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients