[(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 163042561
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| Topological Polar Surface Area | 361.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C54H88O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWTWKBDDKZZCIH-YDMQETMZSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.56 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.304 |
| Compound Name | [(2S,3S,4R,5S,6R)-6-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9R,12S,13S,16R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-4-yl]oxy-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1120.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1120.57 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1121.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.200698800000005 |
| Inchi | InChI=1S/C54H88O24/c1-22(20-70-48-42(64)40(62)36(58)24(3)71-48)10-15-54(68-7)23(2)35-31(78-54)17-30-28-9-8-26-16-27(11-13-52(26,5)29(28)12-14-53(30,35)6)72-50-44(66)46(38(60)33(19-56)74-50)77-51-45(67)47(39(61)34(75-51)21-69-25(4)57)76-49-43(65)41(63)37(59)32(18-55)73-49/h8,22-24,27-51,55-56,58-67H,9-21H2,1-7H3/t22-,23-,24-,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+,54+/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)COC(=O)C)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