(3aS,5bS,9S,11aS,13aR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene
PubChem CID: 5316272
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | MRNPHCMRIQYRFU-SSTWZZKPSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (3aS,5bS,9S,11aS,13aR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5bS,9S,11aS,13aR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.457187200000002 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21?,23-,24?,25?,26+,28-,29+,30?,31-/m1/s1 |
| Smiles | CC(C)C1CCC2[C@]1(CCC3([C@@]2(CC=C4[C@H]3CCC5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C |
| Xlogp | 9.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H52O |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lophatherum Gracile (Plant) Rel Props:Source_db:cmaup_ingredients