Stigmasta-3,5-diene, (24xi)-
PubChem CID: 157618
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| Compound Synonyms | 79897-80-6, Stigmasta-3,5-diene, (24xi)-, DTXSID601000829, CHEMBL1171156 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Xlogp | 10.6 |
| Molecular Formula | C29H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICCTZARHLGPHMT-WFSFLELISA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -7.372 |
| Rotatable Bond Count | 6.0 |
| Logd | 7.357 |
| Compound Name | Stigmasta-3,5-diene, (24xi)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 396.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.5626586 |
| Inchi | InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21-,22?,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all