(5aR,7aS,11bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde
PubChem CID: 5317349
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | GLQVZWPBANIBQW-YDGWNWCRSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (5aR,7aS,11bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,7aS,11bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.540420600000001 |
| Inchi | InChI=1S/C30H48O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22?,23?,24?,25?,26-,27?,28+,29?,30-/m1/s1 |
| Smiles | CC(C)C1CCC2C1(CC[C@]3(C2(CC[C@@]4(C3CC[C@]5(C4CCC=C5C=O)C)C)C)C)C |
| Xlogp | 9.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients