methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
PubChem CID: 162846818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C40H52O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPIDWIFHVWYABU-TVMKDUJHSA-N |
| Fcsp3 | 0.725 |
| Logs | -4.795 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.947 |
| Compound Name | methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 788.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.365908000000001 |
| Inchi | InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)51-19(2)38(25,17-50-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19-,25+,26-,28+,29+,30-,31+,32-,33+,35+,36+,37-,38-,39-,40+/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](C=CC(=O)O1)[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)COC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients