(2S,4R,4aS,7aS,8R,10aS,11bR)-4-(hydroxymethyl)-4,7a,11b-trimethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-naphtho[2,1-f][1]benzofuran-2,8-diol
PubChem CID: 11473161
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4R,4aS,7aS,8R,10aS,11bR)-4-(hydroxymethyl)-4,7a,11b-trimethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-naphtho[2,1-f][1]benzofuran-2,8-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUSLFKCUWMTXFL-IHTGJJIASA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (2S,4R,4aS,7aS,8R,10aS,11bR)-4-(hydroxymethyl)-4,7a,11b-trimethyl-2,3,4a,5,6,7,8,9,10a,11-decahydro-1H-naphtho[2,1-f][1]benzofuran-2,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7925264 |
| Inchi | InChI=1S/C20H32O4/c1-18(11-21)8-13(22)9-19(2)14-6-17-20(3,16(23)10-24-17)7-12(14)4-5-15(18)19/h13,15-17,21-23H,4-11H2,1-3H3/t13-,15-,16+,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@]1(C[C@H](C[C@@]2([C@@H]1CCC3=C2C[C@H]4[C@@](C3)([C@H](CO4)O)C)C)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients