(3S,10S,14S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 5317299
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | XJLZCPIILZRCPS-FPYIZPIHSA-N |
| Fcsp3 | 0.8709677419354839 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (3S,10S,14S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,10S,14S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.189887200000001 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23?,26?,27-,29+,30?,31+/m0/s1 |
| Smiles | C[C@@H](CCC(=C)C(C)C)C1CC[C@]2(C1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Xlogp | 9.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H52O |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients