(1S,3S,6R,7S,8R,11R,12S,14R,15S,16S,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,14,19-tetrol
PubChem CID: 101408072
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3S,6R,7S,8R,11R,12S,14R,15S,16S,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,14,19-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIYNNRAMPXOSHH-ALKAMXOTSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.68 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.893 |
| Compound Name | (1S,3S,6R,7S,8R,11R,12S,14R,15S,16S,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,14,19-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 492.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.029394200000001 |
| Inchi | InChI=1S/C30H52O5/c1-25(2)19-8-14-30(35)16-26(3)11-7-20-27(4,12-10-23(34)29(20,6)17-31)21(26)15-18(32)24(30)28(19,5)13-9-22(25)33/h18-24,31-35H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)O)(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 Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients