[(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 73353432
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| Compound Synonyms | CHEMBL2385640 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDXSXHYSRRZEGW-LOKMTTCGSA-N |
| Fcsp3 | 0.6551724137931034 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.945352533333335 |
| Inchi | InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23+,24+,27-,28+,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@@]4(CC[C@@H](C([C@H]5[C@H]([C@@]4(C2=O)C)O5)(C)C)O)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients