(2S,3S,3aS,4'aS,4'bS,6S,7aR,8'aR,10'aS)-2,6-dihydroxy-3a,4'a,6',6',7,7,8'a,10'a-octamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-3,4,4b,5,7,8,9,10-octahydrophenanthrene]-1'-one
PubChem CID: 163035768
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,3aS,4'aS,4'bS,6S,7aR,8'aR,10'aS)-2,6-dihydroxy-3a,4'a,6',6',7,7,8'a,10'a-octamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-3,4,4b,5,7,8,9,10-octahydrophenanthrene]-1'-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCCNFZVGQUAHMO-MFMTYOJOSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.329 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.924 |
| Compound Name | (2S,3S,3aS,4'aS,4'bS,6S,7aR,8'aR,10'aS)-2,6-dihydroxy-3a,4'a,6',6',7,7,8'a,10'a-octamethylspiro[1,2,4,5,6,7a-hexahydroindene-3,2'-3,4,4b,5,7,8,9,10-octahydrophenanthrene]-1'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.176007400000001 |
| Inchi | InChI=1S/C30H50O3/c1-24(2)11-12-26(5)13-14-29(8)23(33)30(16-15-27(29,6)20(26)18-24)22(32)17-19-25(3,4)21(31)9-10-28(19,30)7/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,26+,27-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=O)[C@]4(CC[C@]3([C@H]1CC(CC2)(C)C)C)[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carduus Acanthoides (Plant) Rel Props:Source_db:cmaup_ingredients