methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate
PubChem CID: 49798766
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1169612 |
|---|---|
| Topological Polar Surface Area | 316.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C44H53NO22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSJIHBJWGQPLPI-LUBZDXBGSA-N |
| Fcsp3 | 0.6590909090909091 |
| Logs | -3.785 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.268 |
| Compound Name | methyl 2-[(1S,2R,3R,4R,7S,11R,15R,16R,17R,18S,21R,22R,32R,34S,35S)-2,16,17,35-tetraacetyloxy-21,34-dihydroxy-7,22,32,34-tetramethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.14,15.01,15.03,32.023,28]pentatriaconta-23(28),24,26-trien-11-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 947.306 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 947.306 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 947.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8682052567164185 |
| Inchi | InChI=1S/C44H53NO22/c1-18-10-11-27(50)25(14-28(51)58-9)38(54)60-17-43-35(63-22(5)48)31(65-37(18)53)29-33(62-21(4)47)44(43)42(8,57)34(32(61-20(3)46)36(43)64-23(6)49)66-40(56)30(52)19(2)24-12-13-45-15-26(24)39(55)59-16-41(29,7)67-44/h12-13,15,18-19,25,29-36,52,57H,10-11,14,16-17H2,1-9H3/t18-,19+,25+,29+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43+,44-/m0/s1 |
| Smiles | C[C@H]1CCC(=O)[C@H](C(=O)OC[C@]23[C@@H]([C@@H]([C@@H]4[C@H]([C@]25[C@@]([C@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)[C@@H]([C@@H](C6=C(C=NC=C6)C(=O)OC[C@@]4(O5)C)C)O)(C)O)OC(=O)C)OC1=O)OC(=O)C)CC(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients