[(2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID: 12096379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C39H60O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOEACCWXJIUNFZ-PJDTTXJDSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.417 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.761 |
| Compound Name | [(2S,3R,4S,5R)-2-[[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 704.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.662267600000003 |
| Inchi | InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C)C)[C@@H](C(C)(C)O)OC(=O)C |
| Nring | 7.0 |
| 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