[(2S,4R,5R,5aR,8S,9aR,10aS)-2,5-diacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
PubChem CID: 162952259
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-2,5-diacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C33H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWSJZLASEXAONL-OQMCMOEHSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.38 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.873 |
| Compound Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-2,5-diacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 566.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.82707688292683 |
| Inchi | InChI=1S/C33H42O8/c1-19-24-17-33(31(5,6)38)18-26(39-21(3)34)20(2)28(33)29(37)30(40-22(4)35)32(24,7)16-15-25(19)41-27(36)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-30,37-38H,1,15-18H2,2-7H3/t24-,25+,26+,29-,30+,32-,33+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients