(3R,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene
PubChem CID: 5318089
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| 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 | 3.0 |
| Iupac Name | (3R,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 10.2 |
| Is Pains | False |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGNURPYJZZHCBQ-NUQLZSPSSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3R,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24?,25?,27?,28+,29?,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CCC2=C3CCC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients