methyl 2-[(3S,10S,13R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate
PubChem CID: 5319602
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | TWXAWGPHWPVODQ-KYLJYVTASA-N |
| Fcsp3 | 0.84375 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | methyl 2-[(3S,10S,13R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 2-[(3S,10S,13R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.625143000000001 |
| Inchi | InChI=1S/C32H52O3/c1-20(2)21(3)10-11-22(28(34)35-9)23-14-18-32(8)25-12-13-26-29(4,5)27(33)16-17-30(26,6)24(25)15-19-31(23,32)7/h20,22-23,26-27,33H,3,10-19H2,1-2,4-9H3/t22?,23?,26?,27-,30+,31+,32?/m0/s1 |
| Smiles | CC(C)C(=C)CCC(C1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC |
| Xlogp | 8.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H52O3 |
- 1. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Source_db:cmaup_ingredients