[(1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID: 46850686
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYNOKUHMNINEFW-RUCVMZJCSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.972 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.575 |
| Compound Name | [(1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.613643000000003 |
| Inchi | InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(34)27(35-20(3)33)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients