(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol
PubChem CID: 11635634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C40H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVXJJUVTDVHJFN-WYQIBVNASA-N |
| Fcsp3 | 0.65 |
| Logs | -6.779 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.393 |
| Compound Name | (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.79239862790698 |
| Inchi | InChI=1S/C40H56O3/c1-23(2)26-20-28-30(21-31(26)41)40(10)18-12-16-38(7,8)36(40)35(34(28)42)43-32-22-29-25(19-27(32)24(3)4)13-14-33-37(5,6)15-11-17-39(29,33)9/h13-14,19-24,33-36,41-42H,11-12,15-18H2,1-10H3/t33-,34-,35-,36-,39+,40+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients