[(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-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]oxan-3-yl] acetate
PubChem CID: 163046010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-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]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C38H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVVRMDFFKJNAAO-AJFHBVBFSA-N |
| Fcsp3 | 0.9736842105263158 |
| Logs | -4.84 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.888 |
| Compound Name | [(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-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]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.737005600000002 |
| Inchi | InChI=1S/C38H60O10/c1-19-26-21(47-38(43-9)29(19)48-33(5,6)31(38)42)16-35(8)24-11-10-23-32(3,4)25(12-13-36(23)18-37(24,36)15-14-34(26,35)7)46-30-28(41)27(40)22(17-44-30)45-20(2)39/h19,21-31,40-42H,10-18H2,1-9H3/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/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)OC(=O)C)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)OC |
| Nring | 8.0 |
| 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