Stypotriol
PubChem CID: 23424859
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stypotriol, UNII-E53KF1HF9R, 71106-25-7, E53KF1HF9R, (-)-STYPOTRIOL, (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,4',5'-triol, Stypotriol triacetate, 16,24-CYCLO-13,17-SECOCHOLA-16,20(22),23-TRIENE-3,23,24-TRIOL, 14,17-EPOXY-4,4,8-TRIMETHYL-, (3.BETA.,5.ALPHA.,13.ALPHA.)-, 16,24-Cyclo-13,17-secochola-16,20(22),23-triene-3,23,24-triol, 14,17-epoxy-4,4,8-trimethyl-, (3beta,5alpha,13alpha)-, SPIRO(BENZOFURAN-2(3H),1'(2'H)-PHENANTHRENE)-4,5,7'-TRIOL, 3',4',4'A,4'B,5',6',7',8',8'A,9',10',10'A-DODECAHYDRO-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)-4,5,7'-TRIOL, 3',4',4'A,4'B,5',6',7',8',8'A,9',10',10'A-DODECAHYDRO-2',4'B,7,8',8',10'A-HEXAMETHYL-, (1'S-(1'.ALPHA.,2'.ALPHA.,4'A.ALPHA.,4'B.BETA.,7'.BETA.,8'A.ALPHA.,10'A.BETA.))-, (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro(2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran)-2,4',5'-triol, Q27276878, (2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[benzofuran-2,1'-phenanthrene]-4,5,7'-triol, SPIRO(BENZOFURAN-2(3H),1'(2'H)-PHENANTHRENE)-4,5,7'-TRIOL, 3',4',4'A,4'B,5',6',7',8',8'A,9',10',10'A-DODECAHYDRO-2',4'B,7,8',8',10'A-HEXAMETHYL-, (1'S-(1'ALPHA,2'ALPHA,4'AALPHA,4'BBETA,7'BETA,8'AALPHA,10'ABETA))- |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,4',5'-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJSZCMVJNUBOQM-JZFVXYNCSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.647 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.086 |
| Compound Name | Stypotriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7230264064516145 |
| Inchi | InChI=1S/C27H40O4/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/h13,16,19-21,28-30H,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(=C5O)O)C)C)(C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients