[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate
PubChem CID: 162900972
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C37H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVIAJPFXHIHAHF-PEGITKEESA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -0.567 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.677 |
| Compound Name | [(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-3,5-dihydroxyoxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.382138200000003 |
| Inchi | InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)OC(=O)C)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Dioica (Plant) Rel Props:Source_db:cmaup_ingredients