(2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
PubChem CID: 15719625
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| Compound Synonyms | CHEMBL454690 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C32H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWZBWGTWUAQHLK-FWDMDKSGSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.607 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.077 |
| Compound Name | (2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.784713600000003 |
| Inchi | InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(33)12-25(31(18,4)21(20)8-9-30(22,26)3)39-29-28(36)27(35)23(34)15-37-29/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)O[C@]17CCC(=C)CO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients