Dammara-20(21),24-diene-3-one
PubChem CID: 14733604
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dammara-20(21),24-diene-3-one, 16883-32-2, (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMMXUZHDCKJTTI-YXCARNOISA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.769 |
| Compound Name | Dammara-20(21),24-diene-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.288720600000003 |
| Inchi | InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-25H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,28+,29-,30-/m1/s1 |
| Smiles | CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Nigra (Plant) Rel Props:Source_db:cmaup_ingredients