(1S,3aS,4R,7S,8R,8aR)-4-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-1,4-dimethyl-7-propan-2-yl-3,5,6,7,8,8a-hexahydro-2H-azulene-1,3a,8-triol
PubChem CID: 118722592
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| Compound Synonyms | CHEMBL3358041 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3aS,4R,7S,8R,8aR)-4-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-1,4-dimethyl-7-propan-2-yl-3,5,6,7,8,8a-hexahydro-2H-azulene-1,3a,8-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C32H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRUOFICHVPIKDH-KNOHBMCRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.549 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.348 |
| Compound Name | (1S,3aS,4R,7S,8R,8aR)-4-[(3R,8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-1,4-dimethyl-7-propan-2-yl-3,5,6,7,8,8a-hexahydro-2H-azulene-1,3a,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.167331400000001 |
| Inchi | InChI=1S/C32H50O5/c1-7-9-10-11-12-13-14-17-25(33)18-15-16-19-26(8-2)37-31(6)21-20-27(24(3)4)28(34)29-30(5,35)22-23-32(29,31)36/h8,14,17,24-29,33-36H,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@H]([C@H]2[C@]1(CC[C@]2(C)O)O)O)C(C)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