[(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,25R)-10,13,14,22-tetrahydroxy-6,10,19-trimethyl-23-oxo-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,22.019,25]hexacosan-12-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162952311
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,25R)-10,13,14,22-tetrahydroxy-6,10,19-trimethyl-23-oxo-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,22.019,25]hexacosan-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C32H47NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYZYKWQSJTULSG-WYGFDJJLSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.81 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.217 |
| Compound Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,25R)-10,13,14,22-tetrahydroxy-6,10,19-trimethyl-23-oxo-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,22.019,25]hexacosan-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 573.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6229074000000026 |
| Inchi | InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]1O)O)CC[C@H]7[C@@]5(CC[C@]7(C(=O)O6)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients