[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
PubChem CID: 21606550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C37H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCIQFCBYTOZSAR-BJSURHQRSA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -4.295 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.767 |
| Compound Name | [(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] 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 | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.168238200000004 |
| Inchi | InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30+,31+,34-,35-,36-,37+/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)O)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