(1S,2R,4aR,5R,8R,8aS)-8-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
PubChem CID: 118722590
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| Compound Synonyms | CHEMBL3358039 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4aR,5R,8R,8aS)-8-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NASVOPQXWLOMMT-BINLTTGISA-N |
| Fcsp3 | 0.75 |
| Logs | -4.531 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.799 |
| Compound Name | (1S,2R,4aR,5R,8R,8aS)-8-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.868237600000001 |
| Inchi | InChI=1S/C32H50O4/c1-7-9-10-11-12-13-14-17-25(33)18-15-16-19-26(8-2)36-32(6)23-21-28(34)31(5)22-20-27(24(3)4)29(35)30(31)32/h8,14,17,24-30,33-35H,2,7,9-13,20-23H2,1,3-6H3/b17-14-/t25-,26+,27+,28+,29-,30+,31-,32+/m0/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O[C@@]1(CC[C@H]([C@]2([C@H]1[C@H]([C@H](CC2)C(C)C)O)C)O)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