[(2E,6E)-8-[[(1R,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methoxy]-3,7-dimethyl-8-oxoocta-2,6-dienyl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
PubChem CID: 162874579
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2E,6E)-8-[[(1R,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methoxy]-3,7-dimethyl-8-oxoocta-2,6-dienyl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C35H50O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMNHMZPQGFCPAY-LSJKOJEGSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -4.124 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.202 |
| Compound Name | [(2E,6E)-8-[[(1R,2S,4S,5S,6S,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methoxy]-3,7-dimethyl-8-oxoocta-2,6-dienyl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.9297802000000037 |
| Inchi | InChI=1S/C35H50O14/c1-19(11-14-36)7-5-9-21(3)31(42)44-15-12-20(2)8-6-10-22(4)32(43)46-18-35-25-23(26(38)30(35)49-35)13-16-45-33(25)48-34-29(41)28(40)27(39)24(17-37)47-34/h9-13,16,23-30,33-34,36-41H,5-8,14-15,17-18H2,1-4H3/b19-11-,20-12+,21-9+,22-10+/t23-,24+,25-,26-,27+,28-,29+,30-,33-,34-,35+/m0/s1 |
| Smiles | C/C(=C/CO)/CC/C=C(\C)/C(=O)OC/C=C(\C)/CC/C=C(\C)/C(=O)OC[C@@]12[C@H]3[C@H](C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H]([C@@H]1O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients