[(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
PubChem CID: 5315306
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C36H45NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCDGRVODHXANDU-KHRSTMEOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.844 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.055 |
| Compound Name | [(25S)-19,21,22,24-tetraacetyloxy-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 779.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 779.264 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 779.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3613462727272743 |
| Inchi | InChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27?,28?,29?,32?,33?,34-,35?,36?/m0/s1 |
| Smiles | CC1C2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C([C@](C5(C4OC(=O)C)O3)(C)O)OC(=O)C1(C)O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients