(2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-6-[3,3-dimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 162948041
Connections displayed (default: 10).
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| Topological Polar Surface Area | 307.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-6-[3,3-dimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C46H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQSGIRMTNCMXJY-KTCSRUFXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.6 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.451 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[[(1S,2R,4S,6R,7S,8R,9S,12R,13S,15S,16S,18R)-6-[3,3-dimethyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 935.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.896088200000003 |
| Inchi | InChI=1S/C46H78O19/c1-19-30-27(65-46(19,58)12-11-43(3,4)18-59-40-36(55)34(53)32(51)28(16-47)62-40)14-24-22-8-7-21-13-26(25(49)15-45(21,6)23(22)9-10-44(24,30)5)61-42-38(57)35(54)39(29(17-48)63-42)64-41-37(56)33(52)31(50)20(2)60-41/h19-42,47-58H,7-18H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-,44-,45-,46+/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(C[C@@H]([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)C)O)O)O)O)O)O)C)C)O[C@@]1(CCC(C)(C)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients