(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol
PubChem CID: 10818777
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| Compound Synonyms | CHEMBL502227 |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C38H58O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXEKAAXICIEPTM-VYZHAIAJSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.209 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.046 |
| Compound Name | (1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7537816000000044 |
| Inchi | InChI=1S/C38H58O14/c1-15-13-48-38(33(46)27(15)41)16(2)26-24(52-38)12-22-20-7-6-18-10-19(39)11-25(37(18,5)21(20)8-9-36(22,26)4)50-35-32(29(43)23(40)14-47-35)51-34-31(45)30(44)28(42)17(3)49-34/h6,16-17,19-35,39-46H,1,7-14H2,2-5H3/t16-,17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-/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@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18[C@H]([C@H](C(=C)CO8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients