[(1R,2S,4S,6S,7S,8R,9S,10S,11S,12R,13R,15R)-4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl] 2-methylpropanoate
PubChem CID: 163005502
Connections displayed (default: 10).
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,4S,6S,7S,8R,9S,10S,11S,12R,13R,15R)-4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C36H50O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCODQELMBJQZIT-CFJDNELZSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.899 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.087 |
| Compound Name | [(1R,2S,4S,6S,7S,8R,9S,10S,11S,12R,13R,15R)-4,7,9,11,12,13-hexaacetyloxy-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.01,15.04,8]heptadecan-6-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 754.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.499829800000001 |
| Inchi | InChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3/t16-,23+,24-,26+,27+,28+,29+,31-,33+,34+,35-,36+/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@@]2(C[C@]([C@H]([C@H]2[C@@H]([C@]3(C[C@]14[C@H](O4)C([C@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)(C)C)O)OC(=O)C)OC(=O)C)(C)OC(=O)C(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients