(2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 10876986
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| Compound Synonyms | CHEMBL526855 |
|---|---|
| Topological Polar Surface Area | 534.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 42.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -6.3 |
| Molecular Formula | C62H100O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYVMUASDIZQXAA-ZPDXFLQCSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -2.305 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.673 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1388.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1388.61 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3446776000000096 |
| Inchi | InChI=1S/C62H100O34/c1-20-18-84-62(12-30(20)86-55-46(79)42(75)38(71)31(13-63)87-55)21(2)36-29(96-62)10-25-23-6-5-22-9-28(26(68)11-61(22,4)24(23)7-8-60(25,36)3)85-56-48(81)44(77)50(35(17-67)91-56)92-59-53(52(41(74)34(16-66)90-59)94-54-45(78)37(70)27(69)19-83-54)95-58-49(82)51(40(73)33(15-65)89-58)93-57-47(80)43(76)39(72)32(14-64)88-57/h5,20-21,23-59,63-82H,6-19H2,1-4H3/t20-,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+,47+,48+,49+,50-,51-,52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,62+/m0/s1 |
| Smiles | C[C@H]1CO[C@@]2(C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]([C@H]4[C@@H](O2)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(C[C@H]([C@@H](C7)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)C)C)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients