(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101855150
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C46H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFEZBYVHQMNKBM-ZULHREFHSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.586 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.761 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.607496000000001 |
| Inchi | InChI=1S/C46H74O18/c1-19-30-27(64-46(19)12-11-43(4,17-48)18-57-46)15-25-29-24(8-10-45(25,30)6)44(5)9-7-23(13-22(44)14-26(29)49)60-42-39(63-41-36(55)34(53)32(51)21(3)59-41)37(56)38(28(16-47)61-42)62-40-35(54)33(52)31(50)20(2)58-40/h14,19-21,23-42,47-56H,7-13,15-18H2,1-6H3/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+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)C)O[C@]19CC[C@](CO9)(C)CO |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients