(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one
PubChem CID: 53355696
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| Compound Synonyms | (-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one, CHEBI:67698, Q27136171, (1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-4a,8-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,8,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-7-yl (2E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,9Z,11R,12S,13S,14S)-1,11-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C29H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BFKWILVOTONIQI-NXMQWNJLSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -5.142 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.037 |
| Compound Name | (-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.485120635294119 |
| Inchi | InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)26(24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](/C(=C\C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/C)O)O |
| 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