[(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID: 21601589
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C32H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPPPHUNQHQJHQW-OQPQQZGUSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.146 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.452 |
| Compound Name | [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-13-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.977443800000003 |
| Inchi | InChI=1S/C32H50O3/c1-19(2)21-10-13-25-30(21,7)16-17-31(8)22-11-12-24-28(4,5)27(35-20(3)33)14-15-29(24,6)23(22)18-26(34)32(25,31)9/h18-19,21-22,24-25,27H,10-17H2,1-9H3/t21-,22+,24+,25-,27+,29-,30-,31-,32-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Osyris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients