[(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate
PubChem CID: 10460325
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C33H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYWYPTRFMCEXQU-XGNZJLIISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -5.278 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.263 |
| Compound Name | [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.574388800000001 |
| Inchi | InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32+,33-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients