[(12R,13S,22S,23S)-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] (2S,3R)-2,3-dihydroxy-2-methylbutanoate
PubChem CID: 24893320
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(12R,13S,22S,23S)-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] (2S,3R)-2,3-dihydroxy-2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C37H59NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWSPRPDSPCBAKK-TVWKLIAYSA-N |
| Fcsp3 | 0.945945945945946 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(12R,13S,22S,23S)-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] (2S,3R)-2,3-dihydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 709.404 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 709.404 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 709.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.229818800000004 |
| Inchi | InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18-,19-,20?,21?,22?,23?,24?,25+,26?,27-,28?,29+,32?,33+,34?,35?,36?,37+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H](C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(CC6[C@]7([C@H](CCC6(C5(C4)O7)C)OC(=O)[C@](C)([C@@H](C)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Source_db:cmaup_ingredients