[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate
PubChem CID: 163096646
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C37H59NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXFGWSCYDZJNIC-YIGPFNBESA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -3.75 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.768 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,18S,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 677.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 677.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 677.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3418312000000014 |
| Inchi | InChI=1S/C37H59NO10/c1-8-19(4)31(41)46-26-12-13-33(6)24-14-23(39)29-35(33,48-37(24,26)45)15-22-21-17-38-16-18(3)10-11-25(38)34(7,43)27(21)28(40)30(36(22,29)44)47-32(42)20(5)9-2/h18-30,39-40,43-45H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29+,30-,33-,34+,35+,36-,37-/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@H]5[C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@H]6[C@H]([C@@H]([C@]5([C@@H]4[C@H](C3)O)O)OC(=O)[C@H](C)CC)O)(C)O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients