(4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162962010
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 | LTWGWYLAUOBLFZ-RAGDNISBSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -8.433519800000003 |
| Inchi | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)23-14-17-30(8)26-15-16-27(5)22(4)24(31)12-13-25(27)28(26,6)18-19-29(23,30)7/h10,21-23,25-26H,9,11-19H2,1-8H3/t21-,22+,23-,25-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C)C |
| Xlogp | 9.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centaurea Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyptis Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients