(+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one
PubChem CID: 53355695
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| Compound Synonyms | (+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one, CHEBI:67695, Q27136168, (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-4a-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl (2E)-3-phenylprop-2-enoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | NQXSTPNIDYJOBI-YUPKHPILSA-N |
| Fcsp3 | 0.5172413793103449 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (+)-(5E,12E,2S,3S,4S,9S,11S,15R)-3-cinnamoyloxylathyra-5,12-dien-15-ol-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-1-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 0.0 |
| Esol | -6.139584054545456 |
| Inchi | InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(31)29(32)17-20(3)26(24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,32H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(/CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)\C)O |
| Xlogp | 5.8 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C29H36O4 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients