[(2S,4aR,4bR,6bR,10aR,11aS,11bR,13aR)-1,1,4a,8,8,10a,11a,11b-octamethyl-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate
PubChem CID: 162847169
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4aR,4bR,6bR,10aR,11aS,11bR,13aR)-1,1,4a,8,8,10a,11a,11b-octamethyl-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQPVRTYELLLMAZ-MLTFVASFSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -7.191 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.679 |
| Compound Name | [(2S,4aR,4bR,6bR,10aR,11aS,11bR,13aR)-1,1,4a,8,8,10a,11a,11b-octamethyl-3,4,4b,5,6b,7,9,10,11,12,13,13a-dodecahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.317081800000002 |
| Inchi | InChI=1S/C31H50O2/c1-20(32)33-25-13-14-29(7)23(27(25,4)5)12-15-30(8)24(29)11-10-21-22-18-26(2,3)16-17-28(22,6)19-31(21,30)9/h10,22-25H,11-19H2,1-9H3/t22-,23-,24+,25-,28+,29-,30+,31+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients