(4S,5R,6R)-2-[(2S,3R,5S)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5321826
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (4S,5R,6R)-2-[(2S,3R,5S)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C45H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNTJNUDLVQQYGM-MYQPGGKYSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (4S,5R,6R)-2-[(2S,3R,5S)-2-[(2R,3R,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.488 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 902.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 903.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.575827800000003 |
| Inchi | InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t19?,20?,21?,22-,23+,24?,25?,26?,27+,28?,29+,30?,31-,32+,33-,34?,35+,36?,37?,38-,39+,40?,41?,42-,43-,44-,45+/m0/s1 |
| Smiles | CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5[C@H]4CCC6[C@@]5(CC[C@@H](C6)OC7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H](C([C@@H](C(O8)CO)O)O)OC9C([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients