[(25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-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-18-yl] benzoate
PubChem CID: 5315308
Connections displayed (default: 10).
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| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-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-18-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C43H49NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOTYOVLJDKAHIA-XFSRGXLRSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -3.976 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.729 |
| Compound Name | [(25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-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-18-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 883.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 883.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.273940980952381 |
| Inchi | InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20?,29?,30?,31?,32?,33?,34?,35?,39?,40?,41-,42?,43?/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)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients