(2S,3S,4R,5R,6S)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-16-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 162934871
Connections displayed (default: 10).
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| Topological Polar Surface Area | 355.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-16-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C52H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QISCJAQXNAPZFH-XAUQZBEQSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.38 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.038 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-16-[(2S,3S,4R,5S,6S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1078.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1078.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1079.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.059469400000005 |
| Inchi | InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)34(56)23(3)68-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-48-42(64)44(36(58)31(18-54)71-48)74-49-43(65)45(37(59)32(19-55)72-49)73-47-41(63)39(61)35(57)30(17-53)70-47/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22-,23-,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+/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(CC[C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)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)C)O)O)O)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients