(2S,3S,4R,5R,6S)-2-[(1R,2S,4R,5'S,6S,7R,8S,9R,12S,13S,14R,15S,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163044159
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(1R,2S,4R,5'S,6S,7R,8S,9R,12S,13S,14R,15S,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C33H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBEGQJNBXSJMCJ-FAQLCTOPSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.065 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.68 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(1R,2S,4R,5'S,6S,7R,8S,9R,12S,13S,14R,15S,16R,18S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 610.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.287367000000002 |
| Inchi | InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)24-22(43-33)12-20-18-6-5-17-11-21(35)25(36)29(32(17,4)19(18)8-9-31(20,24)3)42-30-28(39)27(38)26(37)23(13-34)41-30/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-,21+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@H]([C@@H]3[C@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@@H]4CC[C@@H]6[C@@]5([C@H]([C@H]([C@@H](C6)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients