(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one
PubChem CID: 53262744
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| Compound Synonyms | (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one, CHEBI:67696, Q27136169, (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C29H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECZLHJZSYFSLY-YUPKHPILSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.662 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.579 |
| Compound Name | (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.1395840545454545 |
| Inchi | InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,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]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients