4-O-[(E)-4-[[(2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-25-methoxycarbonyl-13,20,25-trimethyl-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-dien-9-yl]methoxy]-3-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate
PubChem CID: 137654258
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| Compound Synonyms | CHEMBL4093674 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 4-O-[(E)-4-[[(2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-25-methoxycarbonyl-13,20,25-trimethyl-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-dien-9-yl]methoxy]-3-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C41H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRMPSOSUHRUOCL-XKALWEFXSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -5.011 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.839 |
| Compound Name | 4-O-[(E)-4-[[(2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-25-methoxycarbonyl-13,20,25-trimethyl-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-dien-9-yl]methoxy]-3-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 746.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3870971999999995 |
| Inchi | InChI=1S/C41H46O13/c1-17(10-11-52-27(43)9-8-26(42)50-6)33(46)53-16-39(49)23-14-22(23)36(3)24-13-20-19-12-21(19)37(4)28(20)29-30(31(44)32(37)45)38(5,35(48)51-7)40(15-25(36)39)18(2)34(47)54-41(24,29)40/h10,19,21-25,32,45,49H,2,8-9,11-16H2,1,3-7H3/b17-10+/t19-,21-,22-,23+,24+,25?,32+,36-,37+,38+,39+,40-,41+/m1/s1 |
| Smiles | C/C(=C\COC(=O)CCC(=O)OC)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3(C1C[C@]45C(=C)C(=O)O[C@]46[C@H]3CC7=C8C6=C([C@@]5(C)C(=O)OC)C(=O)[C@@H]([C@]8([C@H]9[C@@H]7C9)C)O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients