1-[(3S,3aS,5bR,11aS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone
PubChem CID: 5316475
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DCBAVUVLEYSTPU-HVZTYZOKSA-N |
| Fcsp3 | 0.9655172413793104 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | 1-[(3S,3aS,5bR,11aS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3S,3aS,5bR,11aS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.248452400000001 |
| Inchi | InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22?,23?,24?,26?,27+,28?,29-/m1/s1 |
| Smiles | CC(=O)[C@H]1CCC2([C@H]1CCC3(C2CCC4[C@]3(CCC5[C@@]4(CCCC5(C)C)C)C)C)C |
| Xlogp | 9.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H48O |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients