[(1R,2R,6R,9S,10R,11R,12S,13R,14R,15R,16R,17S,18S,19R,22R,23S,25S)-10,12,14,16,17,23-hexahydroxy-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] 3,4-dimethoxybenzoate
PubChem CID: 162902119
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1R,2R,6R,9S,10R,11R,12S,13R,14R,15R,16R,17S,18S,19R,22R,23S,25S)-10,12,14,16,17,23-hexahydroxy-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] 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C41H59NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXRWJDKUGSHUHO-UAOFJTJBSA-N |
| Fcsp3 | 0.8048780487804879 |
| Logs | -3.38 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.211 |
| Compound Name | [(1R,2R,6R,9S,10R,11R,12S,13R,14R,15R,16R,17S,18S,19R,22R,23S,25S)-10,12,14,16,17,23-hexahydroxy-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] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 773.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 773.399 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 773.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.460612672727274 |
| Inchi | InChI=1S/C41H59NO13/c1-8-20(3)35(46)54-34-29(43)28-22(18-42-17-19(2)9-12-26(42)38(28,5)48)23-16-39-33(40(23,34)49)31(45)30(44)32-37(39,4)14-13-27(41(32,50)55-39)53-36(47)21-10-11-24(51-6)25(15-21)52-7/h10-11,15,19-20,22-23,26-34,43-45,48-50H,8-9,12-14,16-18H2,1-7H3/t19-,20-,22-,23-,26+,27-,28-,29+,30-,31+,32-,33+,34-,37-,38+,39+,40-,41-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@H]2[C@H](CN3C[C@@H](CC[C@H]3[C@]2(C)O)C)[C@@H]4[C@]1([C@H]5[C@H]([C@H]([C@@H]6[C@@]7([C@@]5(C4)O[C@@]6([C@@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients