CID 12311007
PubChem CID: 12311007
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| Compound Synonyms | 1750-35-2, (3R,3Ar,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,3aR,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Prediction Hob | 1.0 |
| Xlogp | 10.2 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQCKEVJQPWDRQG-CXJLZJCISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.926 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.104 |
| Compound Name | CID 12311007 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.771726000000001 |
| Inchi | InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients