2-[(3S,10S,13R,17R)-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-methylideneheptanal
PubChem CID: 5316991
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(3S,10S,13R,17R)-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-methylideneheptanal |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEYIALKYLJOEBP-YBNBGJOFSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.348 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.093 |
| Compound Name | 2-[(3S,10S,13R,17R)-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-methylideneheptanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.259281800000001 |
| Inchi | InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(19-32)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h19-20,22-23,26-27,33H,3,9-18H2,1-2,4-8H3/t22?,23-,26?,27+,29-,30-,31?/m1/s1 |
| Smiles | CC(C)C(=C)CCC(C=O)[C@H]1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients