[(1S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate
PubChem CID: 145950901
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4171072 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C46H49NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHFVGDDLOBPLQQ-OEWLGVDYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.932 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.659 |
| Compound Name | [(1S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 887.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 887.3 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 887.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.729930600000002 |
| Inchi | InChI=1S/C46H49NO17/c1-23-24(2)39(52)62-36-33(51)37(63-41(54)29-17-12-9-13-18-29)45(22-57-25(3)48)38(60-27(5)50)34(59-26(4)49)31-35(61-40(53)28-15-10-8-11-16-28)46(45,44(36,7)56)64-43(31,6)21-58-42(55)30-19-14-20-47-32(23)30/h8-20,23-24,31,33-38,51,56H,21-22H2,1-7H3/t23?,24?,31-,33+,34-,35-,36+,37+,38-,43?,44+,45+,46+/m1/s1 |
| Smiles | CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C7=CC=CC=C7)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients