[(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2-hydroxy-1,5,9,12,12-pentamethyl-8-oxo-7,10-bis(prop-1-en-2-yloxy)-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 73348882
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| Compound Synonyms | CHEMBL2385646 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2-hydroxy-1,5,9,12,12-pentamethyl-8-oxo-7,10-bis(prop-1-en-2-yloxy)-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C35H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGWIUHSCLOOVHO-HLIATGGQSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.296 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.067 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2-hydroxy-1,5,9,12,12-pentamethyl-8-oxo-7,10-bis(prop-1-en-2-yloxy)-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.602824082926831 |
| Inchi | InChI=1S/C35H46O6/c1-20(2)39-30-26-24(32(26,6)7)17-18-33(8)29(37)27-28(40-25(36)16-15-23-13-11-10-12-14-23)22(5)19-35(27,41-21(3)4)31(38)34(30,33)9/h10-16,22,24,26-30,37H,1,3,17-19H2,2,4-9H3/b16-15+/t22-,24-,26-,27+,28-,29+,30+,33-,34+,35+/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]5[C@H](C5(C)C)[C@H]([C@@]4(C2=O)C)OC(=C)C)C)O)OC(=C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients