2-[(1S,2S,4aR,4bR,6aR,10S,10aR,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]ethanol
PubChem CID: 162941683
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(1S,2S,4aR,4bR,6aR,10S,10aR,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]ethanol |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBYZAAPXFQUZRM-AWFZETLFSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -3.283 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.541 |
| Compound Name | 2-[(1S,2S,4aR,4bR,6aR,10S,10aR,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]ethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9273516000000015 |
| Inchi | InChI=1S/C29H50O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h19,21-25,30H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C)C)(CC[C@H]([C@]4(C)CCO)C(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients