1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone
PubChem CID: 102153485
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C35H56O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGOHWIVFCMYBJP-WNLBOENISA-N |
| Fcsp3 | 0.9714285714285714 |
| Logs | -4.153 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.464 |
| Compound Name | 1-[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9845902000000035 |
| Inchi | InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@@H]7C(=O)C)C)O)O)C)C)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients