(1S,6R,7R,8R,10R,11S,14S,15R,18S,19R,20S)-19-ethyl-7-(hydroxymethyl)-1,7,10,15,19-pentamethylpentacyclo[12.8.0.03,11.06,10.015,20]docos-3-ene-8,18-diol
PubChem CID: 163060569
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,6R,7R,8R,10R,11S,14S,15R,18S,19R,20S)-19-ethyl-7-(hydroxymethyl)-1,7,10,15,19-pentamethylpentacyclo[12.8.0.03,11.06,10.015,20]docos-3-ene-8,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUVUATSFYPAZBB-UBBULDSSSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.753 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.657 |
| Compound Name | (1S,6R,7R,8R,10R,11S,14S,15R,18S,19R,20S)-19-ethyl-7-(hydroxymethyl)-1,7,10,15,19-pentamethylpentacyclo[12.8.0.03,11.06,10.015,20]docos-3-ene-8,18-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 | -6.8802074000000015 |
| Inchi | InChI=1S/C30H50O3/c1-7-27(3)23-12-14-26(2)16-19-8-10-22-29(5,17-25(33)30(22,6)18-31)20(19)9-11-21(26)28(23,4)15-13-24(27)32/h8,20-25,31-33H,7,9-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | CC[C@@]1([C@H]2CC[C@]3(CC4=CC[C@@H]5[C@@]([C@H]4CC[C@@H]3[C@]2(CC[C@@H]1O)C)(C[C@H]([C@@]5(C)CO)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients