[(1R,3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID: 163043353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 10.3 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRSOKRFVFUXGDC-PXKSBGFPSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.855 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.444 |
| Compound Name | [(1R,3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.037349200000001 |
| Inchi | InChI=1S/C32H52O2/c1-19(2)23-18-20(3)22-12-16-31(8)24(28(22)23)10-11-26-30(7)15-14-27(34-21(4)33)29(5,6)25(30)13-17-32(26,31)9/h20,22-28H,1,10-18H2,2-9H3/t20-,22-,23+,24-,25-,26-,27+,28-,30+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C(=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients