Stypoldione
PubChem CID: 3034636
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| Compound Synonyms | Stypoldione, 71103-05-4, NSC 339672, Y7JZ2J63Q7, (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione, NSC339672, 16,24-Cyclo-13,17-secochola-16,20(22)-diene-23,24-dione, 14,17-epoxy-3-hydroxy-4,4,8-trimethyl-, (3beta,5alpha,13alpha)-, NSC-339672, (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro(2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran)-4',5'-dione, (1S,2S,4bS,7S,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro(2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran)-4',5'-dione, (1S,2S,4bS,7S,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione, (2S,4aS,4bR,7S,8S,8aR,10aS)-2-hydroxy-4a,7,7',8a-tetramethylspiro(2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-3H-1-benzofuran)-4',5'-dione, (2S,4aS,4bR,7S,8S,8aR,10aS)-2-hydroxy-4a,7,7',8a-tetramethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydro-1H-phenanthrene-8,2'-3H-1-benzofuran]-4',5'-dione, UNII-Y7JZ2J63Q7, (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethyl-spiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-benzofuran]-4',5'-dione, Spiro[benzofuran-2(3H),1'(2'H)-phenanthrene]-4,5-dione, 3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-7'-hydroxy-2',4'b,7,8',8',10'a-hexamethyl-, (1'S,2'S,4'aR,4'bS,7'S,8'aR,10'aR)-, Spiro[benzofuran-2(3H),1'(2'H)-phenanthrene]-4,5-dione, 3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-7'-hydroxy-2',4'b,7,8',8',10'a-hexamethyl-, (2S,2'S,4b'S,7'S,10a'R)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLWMPGSQZXZZAE-JZFVXYNCSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.815 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.123 |
| Compound Name | Stypoldione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.578201400000001 |
| Inchi | InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/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(=O)C5=O)C)C)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients