(1S,2S,4aR,4bS,7S,8aR,10aR)-4',5',7-trihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-7'-carbaldehyde
PubChem CID: 11442099
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4aR,4bS,7S,8aR,10aR)-4',5',7-trihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-7'-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVQININUIPKADP-OAVPNAJUSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.224 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.093 |
| Compound Name | (1S,2S,4aR,4bS,7S,8aR,10aR)-4',5',7-trihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-7'-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.172245200000002 |
| Inchi | InChI=1S/C27H38O5/c1-15-6-7-20-25(4)10-9-21(30)24(2,3)19(25)8-11-26(20,5)27(15)13-17-22(31)18(29)12-16(14-28)23(17)32-27/h12,14-15,19-21,29-31H,6-11,13H2,1-5H3/t15-,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=O)C)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients