(1S,2R,4S,6R,7S,8R,9R,12S,13S,16S,18S)-16-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one
PubChem CID: 163048654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 490.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | (1S,2R,4S,6R,7S,8R,9R,12S,13S,16S,18S)-16-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C62H100O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSGPEDWMSPTSDZ-ZQRAJLKXSA-N |
| Fcsp3 | 0.9516129032258064 |
| Logs | -2.624 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.727 |
| Compound Name | (1S,2R,4S,6R,7S,8R,9R,12S,13S,16S,18S)-16-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S,6S)-4-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1356.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1356.62 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.157890000000009 |
| Inchi | InChI=1S/C62H100O32/c1-22(19-82-54-46(77)44(75)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-56-48(79)45(76)50(36(18-65)89-56)90-57-49(80)51(42(73)35(17-64)88-57)91-58-53(40(71)31(68)20-83-58)93-59-52(39(70)30(67)21-84-59)92-55-47(78)43(74)38(69)24(3)85-55/h23-28,30-59,63-65,67-80H,1,7-21H2,2-6H3/t23-,24-,25-,26-,27-,28+,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]1[C@H]2[C@H](C[C@H]3[C@]2(CC[C@H]4[C@@H]3CC[C@@H]5[C@@]4(CC(=O)[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[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Tremuloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients