4-O-[[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-5-yl]methyl] 1-O-methyl (2S)-2-hydroxybutanedioate
PubChem CID: 122233411
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| Compound Synonyms | CHEMBL4085925 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 4-O-[[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-5-yl]methyl] 1-O-methyl (2S)-2-hydroxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C41H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLCLNESKORQHCX-QWYZTTHPSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -4.402 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.169 |
| Compound Name | 4-O-[[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-9-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-5-yl]methyl] 1-O-methyl (2S)-2-hydroxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 780.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.5302840000000013 |
| Inchi | InChI=1S/C41H48O15/c1-16(7-8-42)34(47)55-15-40(51)24-11-23(24)38(3)26(40)12-22-20(14-54-28(44)13-25(43)37(50)53-6)36(49)56-41(22)27(38)10-19-18-9-21(18)39(4)30(19)31(41)29(32(45)33(39)46)17(2)35(48)52-5/h7,18,21,23-27,31,33,42-43,46,51H,8-15H2,1-6H3/b16-7+,29-17-/t18-,21-,23-,24+,25+,26-,27+,31+,33+,38+,39+,40+,41+/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)COC(=O)C[C@@H](C(=O)OC)O)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients