[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-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: 162924379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-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 | 3.5 |
| Molecular Formula | C39H61NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDZRHJPQMFATEP-XTULOERCSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.838 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.719 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-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 | 719.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 719.424 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 719.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.829560600000002 |
| Inchi | InChI=1S/C39H61NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h19-21,23-32,42,45-47H,9-18H2,1-8H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+,30+,31+,32-,35-,36+,37+,38-,39-/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)OC(=O)C)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