(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162897583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 376.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,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 | -1.4 |
| Molecular Formula | C52H88O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBITYXQPHKKIBT-JVGAROPFSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.735 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.4 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-[[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,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 | 1096.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1096.57 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1097.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.723862400000005 |
| Inchi | InChI=1S/C52H88O24/c1-20(19-68-46-40(63)38(61)35(58)30(16-53)71-46)9-12-52(67-6)21(2)33-29(76-52)14-26-24-8-7-23-13-28(27(56)15-51(23,5)25(24)10-11-50(26,33)4)70-49-45(75-47-41(64)37(60)34(57)22(3)69-47)43(66)44(32(18-55)73-49)74-48-42(65)39(62)36(59)31(17-54)72-48/h20-49,53-66H,7-19H2,1-6H3/t20-,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-,46-,47+,48+,49-,50+,51+,52+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([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)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients