(8R,10S,17S)-17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID: 5319570
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8R,10S,17S)-17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 0.0 |
| Xlogp | 12.1 |
| Molecular Formula | C31H52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGCREPNVQWYIIF-SYBIKFEVSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -7.215 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.634 |
| Compound Name | (8R,10S,17S)-17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.407 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.785393400000002 |
| Inchi | InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3/t22?,24-,25?,26?,27?,29+,30?,31-/m1/s1 |
| Smiles | CC(CCC(=C)[C@H]1CCC2(C1CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C)C(=C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients