(1R,4S,5R,8R,9R,10S,11R,13R,14R,20S)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21,22-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-16,18-diene-10,11-diol
PubChem CID: 145976333
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| Compound Synonyms | CHEMBL4204760 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,8R,9R,10S,11R,13R,14R,20S)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21,22-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-16,18-diene-10,11-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C29H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWWKEGHSAJFHQB-CPJZLKBRSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.947 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.866 |
| Compound Name | (1R,4S,5R,8R,9R,10S,11R,13R,14R,20S)-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21,22-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosa-16,18-diene-10,11-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.186729200000002 |
| Inchi | InChI=1S/C29H44O5/c1-17-22-18-7-8-21-24(2)15-19(31)23(32)25(3,16-30)20(24)9-10-27(21,5)26(18,4)11-13-29(22)14-12-28(17,6)33-34-29/h7,19-21,23,30-32H,8-16H2,1-6H3/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29-/m1/s1 |
| Smiles | CC1=C2C3=CC[C@H]4[C@]([C@@]3(CC[C@@]25CC[C@@]1(OO5)C)C)(CC[C@@H]6[C@@]4(C[C@H]([C@H]([C@@]6(C)CO)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients