[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID: 137646729
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4083078 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C36H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLQOLSXBHGJGJD-JCXMIBBCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.756 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.321 |
| Compound Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-5,13,20-trimethyl-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-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.170076400000003 |
| Inchi | InChI=1S/C36H42O10/c1-14(12-37)7-25(38)45-13-35(43)22-10-21(22)33(4)23(35)11-19-15(2)32(42)46-36(19)24(33)9-18-17-8-20(17)34(5)27(18)28(36)26(29(39)30(34)40)16(3)31(41)44-6/h7,17,20-24,28,30,37,40,43H,8-13H2,1-6H3/b14-7+,26-16-/t17-,20-,21-,22+,23-,24+,28+,30+,33+,34+,35+,36+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@]([C@@H]4C[C@@H]4[C@]3(COC(=O)/C=C(\C)/CO)O)([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C |
| 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