(1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-6-[3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxybenzoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 11389043
Connections displayed (default: 10).
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| Topological Polar Surface Area | 343.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-6-[3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxybenzoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C47H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYVHVDVEGZMKQW-VJUPZRNUSA-N |
| Fcsp3 | 0.4468085106382978 |
| Logs | -2.826 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.004 |
| Compound Name | (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-6-[3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxybenzoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 984.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 984.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 984.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.155327714285718 |
| Inchi | InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,26,28,31-32,34,36-41,45-49,51-56H,16-18H2,1-3H3,(H,57,58)/b11-10+/t20-,26+,28+,31+,32+,34+,36+,37+,38-,39-,40+,41+,45-,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)OC(=O)C6=CC(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients