[(2R,3R,4S,5R,6R)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-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]icos-18-en-14-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 162994449
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| Topological Polar Surface Area | 393.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-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]icos-18-en-14-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C53H86O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYNSZGBKPJAKJQ-ATGDWUJKSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -3.834 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.414 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-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]icos-18-en-14-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1122.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.55 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1123.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327625200000009 |
| Inchi | InChI=1S/C53H86O25/c1-20(18-70-47-42(65)40(63)36(59)30(16-54)72-47)9-12-53(68)21(2)34-29(78-53)15-28-26-8-7-24-13-25(57)14-33(52(24,6)27(26)10-11-51(28,34)5)75-50-46(77-48-43(66)39(62)35(58)22(3)71-48)45(38(61)32(74-50)19-69-23(4)56)76-49-44(67)41(64)37(60)31(17-55)73-49/h7,20-22,25-50,54-55,57-68H,8-19H2,1-6H3/t20-,21+,22+,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+,53-/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=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients