(1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-8-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-19-ol
PubChem CID: 162905793
Connections displayed (default: 10).
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| Topological Polar Surface Area | 42.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-8-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-19-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLVFUOJSDNKDRR-YPGISHIGSA-N |
| Fcsp3 | 1.0 |
| Logs | -6.296 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.043 |
| Compound Name | (1S,3S,6S,8S,11R,12S,15S,16S,19R,21R,23R)-8-methoxy-3,7,7,11,16,20,20-heptamethyl-24-oxahexacyclo[13.9.0.01,23.03,12.06,11.016,21]tetracosan-19-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.404874800000002 |
| Inchi | InChI=1S/C31H52O3/c1-26(2)22-17-25-31(34-25)18-28(5)14-11-19-27(3,4)24(33-8)13-16-29(19,6)20(28)9-10-21(31)30(22,7)15-12-23(26)32/h19-25,32H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,24+,25-,28+,29+,30-,31+/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)OC)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