(1aS,3S,4S,5S,7R,7aS,8R,9R,10aR,12R,12aS)-3,4,7,8,9,10a-Hexakis(acetyloxy)tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H-cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl 2-methylpropanoate
PubChem CID: 6712418
Connections displayed (default: 10).
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| Compound Synonyms | Eup-1, NCI60_029450, CHEMBL1978293, DTXSID801098480, NSC-682342, (1aS,3S,4S,5S,7R,7aS,8R,9R,10aR,12R,12aS)-3,4,7,8,9,10a-Hexakis(acetyloxy)tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H-cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl 2-methylpropanoate, Propanoic acid, 3,4,7,8,9,10a-hexakis(acetyloxy) tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H- cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl ester, [1aS-(1aR*,3R*,4R*,5R*,7S*,7aR*,8S*,10aS*,12S*,12aR*)]- |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,9,12,14,15-hexaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C36H50O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLMXVPKQTUZUIB-WXRBLWNSSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.14 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.755 |
| Compound Name | (1aS,3S,4S,5S,7R,7aS,8R,9R,10aR,12R,12aS)-3,4,7,8,9,10a-Hexakis(acetyloxy)tetradecahydro-2,2,9,12-tetramethyl-6-methylene-11-oxo-2H-cyclopenta[5,6]cyclododec[1,2-b]oxiren-5-yl 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 738.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.942436000000001 |
| Inchi | InChI=1S/C36H50O16/c1-15(2)33(44)50-26-16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(48-21(8)40)28(26)46-19(6)38/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3/t17-,24+,25+,26+,27+,28-,30-,31-,32-,35-,36-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| 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