(1R,2S,4aR,4bS,7S,8aR,10aR)-3',7-dihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,5'-furan]-2'-one
PubChem CID: 10872160
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4aR,4bS,7S,8aR,10aR)-3',7-dihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,5'-furan]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXKINGCYMWMSHZ-AVIIFFOXSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.457 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.742 |
| Compound Name | (1R,2S,4aR,4bS,7S,8aR,10aR)-3',7-dihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,5'-furan]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.206062000000001 |
| Inchi | InChI=1S/C22H34O4/c1-13-6-7-16-20(4)10-9-17(24)19(2,3)15(20)8-11-21(16,5)22(13)12-14(23)18(25)26-22/h12-13,15-17,23-24H,6-11H2,1-5H3/t13-,15-,16+,17-,20-,21+,22-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14C=C(C(=O)O4)O)C)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients