(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-dodecahydrocyclopenta[a]chrysene
PubChem CID: 5320087
Connections displayed (default: 10).
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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 | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (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-dodecahydrocyclopenta[a]chrysene |
| Prediction Hob | 1.0 |
| Xlogp | 10.0 |
| Molecular Formula | C30H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIYGWCYYBGLGBF-WFDPDZBBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -7.152 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.783 |
| Compound Name | (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-dodecahydrocyclopenta[a]chrysene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 408.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.6269268 |
| Inchi | InChI=1S/C30H48/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/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1 |
| Smiles | CC(C)C1CCC2=C3C=CC4[C@]5(CCCC(C5CC[C@]4(C3(CCC12C)C)C)(C)C)C |
| Nring | 5.0 |
| 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 Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients