(2S,5R)-2-[(2R,4S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 5320739
Connections displayed (default: 10).
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| Topological Polar Surface Area | 355.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,5R)-2-[(2R,4S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C51H82O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPOXPMURKHPEQH-NSSYLOBGSA-N |
| Fcsp3 | 0.9607843137254902 |
| Logs | -2.405 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.202 |
| Compound Name | (2S,5R)-2-[(2R,4S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(5'R,9S,13R,16S)-5',7,9,13-tetramethyl-6'-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1062.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1063.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.245902800000005 |
| Inchi | InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,23+,24?,25?,26?,27?,28-,29-,30-,31?,32+,33?,34?,35?,36?,37+,38+,39?,40?,41?,42+,43?,44?,45+,46+,47+,48-,49+,50+,51?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H](C([C@H](O7)CO)O)O[C@H]8C([C@H](C([C@H](O8)CO)O)O)O)O[C@H]9C(C([C@H](C(O9)C)O)O)O)C)C)C)OC1O[C@H]1C([C@H](C([C@H](O1)CO)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients