(1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
PubChem CID: 101574746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C30H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBDQKWBDEHOFKS-DYPKEDJWSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.362 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.539 |
| Compound Name | (1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 656.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6632525391304362 |
| Inchi | InChI=1S/C30H40O16/c1-8(2)19-13-9(5-12(32)43-19)29(3)23-21(46-28(39)30(23,4)24(38)22-25(29)44-22)20(13)45-26-17(36)15(34)11(7-40-26)42-27-18(37)16(35)14(33)10(6-31)41-27/h5,8,10-11,14-18,20-27,31,33-38H,6-7H2,1-4H3/t10-,11-,14-,15+,16+,17-,18-,20-,21-,22-,23-,24+,25-,26+,27+,29-,30-/m1/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients