(1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol
PubChem CID: 162937337
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBPDQXXAYOMILW-UOYVZJQISA-N |
| Fcsp3 | 1.0 |
| Logs | -5.434 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.805 |
| Compound Name | (1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosane-8,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.043707400000002 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-24,31-32H,8-17H2,1-7H3/t18-,19+,20+,21+,22+,23-,24-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]([C@H]1CC[C@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]6[C@@]4(C2)O6)(C)C)O)C)(CC[C@@H](C3(C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients