(1S,4S,5R,8R,9S,10R,13R,14R,20R)-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-dien-10-ol
PubChem CID: 145966821
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| Compound Synonyms | CHEMBL4209107 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ZEYYXHRJJGPVFD-ZWCIYHLXSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1S,4S,5R,8R,9S,10R,13R,14R,20R)-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-dien-10-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,5R,8R,9S,10R,13R,14R,20R)-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-dien-10-ol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.704935400000003 |
| Inchi | InChI=1S/C29H44O4/c1-18-23-19-7-8-21-24(2)11-10-22(31)25(3,17-30)20(24)9-12-27(21,5)26(19,4)13-15-29(23)16-14-28(18,6)32-33-29/h7,20-22,30-31H,8-17H2,1-6H3/t20-,21-,22-,24+,25-,26-,27-,28-,29+/m1/s1 |
| Smiles | CC1=C2C3=CC[C@@H]4[C@]5(CC[C@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC[C@]26CC[C@]1(OO6)C)C)C)(C)CO)O)C |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H44O4 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients