Ferrugieudesmol
PubChem CID: 11994700
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| Compound Synonyms | ferrugieudesmol, (4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol, (4bS,8aS,10R)-10-((1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol, CHEMBL508557 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C35H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJDFWYBXQNDEJQ-RPABJFINSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -5.897 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.933 |
| Compound Name | Ferrugieudesmol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 506.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.034153000000002 |
| Inchi | InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)[C@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)[C@@H]4CCC(=C)[C@H]5[C@]4(CC[C@H](C5)C(C)(C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Tomentosum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all