(1R,4R,4'S,5'S,6S,6'S,8S,10E,12S,13S,14E,16E,20S,21S,24R)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 162926551
Connections displayed (default: 10).
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (1R,4R,4'S,5'S,6S,6'S,8S,10E,12S,13S,14E,16E,20S,21S,24R)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C49H76O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVGWUGTWQIAGHJ-YMXFOPIBSA-N |
| Fcsp3 | 0.8163265306122449 |
| Logs | -5.437 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.917 |
| Compound Name | (1R,4R,4'S,5'S,6S,6'S,8S,10E,12S,13S,14E,16E,20S,21S,24R)-6'-[(2S)-butan-2-yl]-4',24-dihydroxy-12-[(2R,4R,5S,6R)-5-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.518 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.518 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 905.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.182518400000001 |
| Inchi | InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25-,26-,29-,30+,31+,33-,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44-,45-,46-,48+,49-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1[C@H]([C@H](C[C@]2(O1)C[C@H]3C[C@@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@@H]5[C@]4([C@@H](C=C([C@@H]5OC)C)C(=O)O3)O)C)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@@H]7C[C@@H]([C@H]([C@H](O7)C)O)OC)OC)\C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients