(1R,7R,8R,12S,13S,16R,21E,23R,26S)-12-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-bromo-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-7,26-dimethyl-3,6-dioxo-2,5-dioxapentacyclo[21.3.1.11,4.07,16.08,13]octacosa-4(28),14,21,24-tetraene-25-carboxylic acid
PubChem CID: 162949396
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1R,7R,8R,12S,13S,16R,21E,23R,26S)-12-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-bromo-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-7,26-dimethyl-3,6-dioxo-2,5-dioxapentacyclo[21.3.1.11,4.07,16.08,13]octacosa-4(28),14,21,24-tetraene-25-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C50H63BrO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWEIHQKISYRTAC-ZQRLFUNQSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.443 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.797 |
| Compound Name | (1R,7R,8R,12S,13S,16R,21E,23R,26S)-12-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-bromo-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-7,26-dimethyl-3,6-dioxo-2,5-dioxapentacyclo[21.3.1.11,4.07,16.08,13]octacosa-4(28),14,21,24-tetraene-25-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 998.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 998.33 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 999.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.249509056716416 |
| Inchi | InChI=1S/C50H63BrO16/c1-24-33(51)18-19-36(60-6)40(24)46(57)64-37-22-39(61-26(3)41(37)53)65-42-27(4)62-38(21-34(42)52)63-35-15-11-14-32-30(35)17-16-29-13-10-8-7-9-12-28-20-31(45(55)56)25(2)50(23-28)44(54)43(47(58)67-50)66-48(59)49(29,32)5/h9,12,16-20,25-30,32,34-35,37-39,41-42,52-54H,7-8,10-11,13-15,21-23H2,1-6H3,(H,55,56)/b12-9+/t25-,26+,27+,28+,29+,30-,32+,34+,35-,37+,38-,39-,41+,42+,49+,50+/m0/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@H]3CCC[C@@H]4[C@@H]3C=C[C@@H]5[C@]4(C(=O)OC6=C([C@]7(C[C@H](/C=C/CCCC5)C=C([C@@H]7C)C(=O)O)OC6=O)O)C)C)OC(=O)C8=C(C=CC(=C8C)Br)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients