[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate
PubChem CID: 118724170
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| Compound Synonyms | CHEMBL3360250 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C46H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCQPDWXLZYJFGT-SNTJMDAJSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.83 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.344 |
| Compound Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-hydroxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 913.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.216296800000002 |
| Inchi | InChI=1S/C46H72O18/c1-10-20(2)40(54)61-37-38-43(6)14-12-25(17-24(43)11-15-45(38)46(64-45)16-13-26(21(3)48)44(46,7)39(37)53)59-29-18-27(55-8)34(22(4)57-29)62-42-33(52)36(56-9)35(23(5)58-42)63-41-32(51)31(50)30(49)28(19-47)60-41/h10,22-39,41-42,47,49-53H,11-19H2,1-9H3/b20-10+/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,41+,42+,43+,44+,45+,46-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1O)C)C(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)O)OC)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Hatonii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Marsdenia Roylei (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Marsdenia Tinctoria (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Marsdenia Tirunelvelica (Plant) Rel Props:Reference: