(1S,3S,6R,8S,11R,12S,15R,16S,19S,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol
PubChem CID: 101316828
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,6R,8S,11R,12S,15R,16S,19S,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C30H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFIMWFFGVDHDKX-BAFGJNRLSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.019 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.839 |
| Compound Name | (1S,3S,6R,8S,11R,12S,15R,16S,19S,20S,21R)-20-(hydroxymethyl)-3,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.661000400000002 |
| Inchi | InChI=1S/C30H52O4/c1-25(2)19-9-13-26(3)17-30(34)16-10-21-28(5,15-12-24(33)29(21,6)18-31)22(30)8-7-20(26)27(19,4)14-11-23(25)32/h19-24,31-34H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24-,26-,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@@]4(C2)O)(C)CO)O)C)(CC[C@@H](C3(C)C)O)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