(3S,6R,7S,8S,11R,12S,15S,16R,19S,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol
PubChem CID: 102239809
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,6R,7S,8S,11R,12S,15S,16R,19S,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXQULPRESUOEEH-XBQKHOKQSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.298 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.64 |
| Compound Name | (3S,6R,7S,8S,11R,12S,15S,16R,19S,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.702201200000001 |
| Inchi | InChI=1S/C30H50O4/c1-26-13-10-23-28(3,15-12-25(34)30(23,5)18-32)21(26)9-7-20-19(16-26)6-8-22-27(20,2)14-11-24(33)29(22,4)17-31/h16,20-25,31-34H,6-15,17-18H2,1-5H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=C2)CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)(CC[C@@H]([C@]3(C)CO)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;npass_chem_all