(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one
PubChem CID: 91666329
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| Compound Synonyms | (-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one, CHEBI:67702, Q27136175, (1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-1,1,3,6,9-pentamethyl-4-oxo-7,8-bis[(prop-1-en-2-yl)oxy]-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-3,6,6,10,14-pentamethyl-2-oxo-11,13-bis(prop-1-en-2-yloxy)-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Is Pains | False |
| Molecular Formula | C35H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXEVRBCQVDKHEV-CFZYZPLLSA-N |
| Fcsp3 | 0.4857142857142857 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-3,5-di-O-isopropylidenelathyra-6,12-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.319 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 544.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.783638400000002 |
| Inchi | InChI=1S/C35H44O5/c1-21(2)38-31-23(5)15-17-27-28(34(27,8)9)19-24(6)33(37)35(20-25(7)32(30(31)35)39-22(3)4)40-29(36)18-16-26-13-11-10-12-14-26/h10-16,18-19,25,27-28,30-32H,1,3,17,20H2,2,4-9H3/b18-16+,23-15-,24-19+/t25-,27-,28+,30-,31-,32-,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=C)C)[C@H](/C(=C\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/C)OC(=C)C)OC(=O)/C=C/C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients