(1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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: 101574749
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 | -3.3 |
| Molecular Formula | C29H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXZPOTOASSFFTF-NDCGQWKLSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.779 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.36 |
| Compound Name | (1S,2S,4R,5R,6R,9S,10R,17R)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 | 626.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5915786909090922 |
| Inchi | InChI=1S/C29H38O15/c1-8(2)18-13-9(5-12(31)41-18)28(3)22-20(44-27(37)29(22,4)23(36)21-24(28)42-21)19(13)43-26-17(35)15(33)11(7-39-26)40-25-16(34)14(32)10(30)6-38-25/h5,8,10-11,14-17,19-26,30,32-36H,6-7H2,1-4H3/t10-,11+,14-,15-,16+,17+,19+,20+,21+,22+,23-,24+,25-,26-,28+,29+/m0/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](CO7)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