[(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-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-22-yl] furan-3-carboxylate
PubChem CID: 5315303
Connections displayed (default: 10).
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| Topological Polar Surface Area | 280.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-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-22-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C39H45NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNZBIKRVDTUMHY-XZORSWNASA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -3.759 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.543 |
| Compound Name | [(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-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-22-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 831.259 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 831.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.128783501694917 |
| Inchi | InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/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)C6=COC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients