(2S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
PubChem CID: 5320573
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C27H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WURBSTOWFYGBJO-RNIZRWKISA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -3.534 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.914 |
| Compound Name | (2S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9278580000000023 |
| Inchi | InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10?,12?,13-,14?,15+,16+,18?,19-,20?,23?,25+,26+,27-/m0/s1 |
| Smiles | CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)O[C@H]5C([C@H](C([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients