(3R,8S,9Z)-3-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]heptadeca-1,9-dien-4,6-diyn-8-ol
PubChem CID: 101889826
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| Compound Synonyms | CHEMBL3358033, BDBM50031332 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,8S,9Z)-3-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]heptadeca-1,9-dien-4,6-diyn-8-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT99 |
| Xlogp | 8.3 |
| Molecular Formula | C32H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEAHHMLIRIMDNS-PMKWWRLWSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.47 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.097 |
| Compound Name | (3R,8S,9Z)-3-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]heptadeca-1,9-dien-4,6-diyn-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.348643800000002 |
| Inchi | InChI=1S/C32H50O3/c1-7-9-10-11-12-13-14-18-27(33)19-15-16-20-28(8-2)35-32(6)23-17-22-31(5)24-21-26(25-29(31)32)30(3,4)34/h8,14,18,26-29,33-34H,2,7,9-13,17,21-25H2,1,3-6H3/b18-14-/t26-,27+,28-,29-,31-,32-/m1/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O[C@@]1(CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients