[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(3-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
PubChem CID: 162873593
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| 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,23R,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(3-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C41H63NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIMYMATXWXDJBV-ODNVDRJNSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.979 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.714 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(3-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 793.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 793.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 793.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.123377600000001 |
| Inchi | InChI=1S/C41H63NO14/c1-19(2)14-30(45)55-34-32(46)31-24(18-42-17-20(3)10-11-28(42)38(31,9)49)25-16-39-33(40(25,34)50)26(53-23(6)44)15-27-36(39,7)13-12-29(41(27,51)56-39)54-35(47)37(8,48)21(4)52-22(5)43/h19-21,24-29,31-34,46,48-51H,10-18H2,1-9H3/t20-,21-,24-,25-,26+,27-,28-,29-,31+,32+,33+,34-,36-,37-,38+,39+,40-,41+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)OC(=O)CC(C)C)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@@]7(O6)O)OC(=O)[C@](C)([C@H](C)OC(=O)C)O)C)OC(=O)C)(C)O |
| 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