[(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-18-acetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
PubChem CID: 101593083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-18-acetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C47H62O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAARJNIFWPDVDC-GHMXYBPXSA-N |
| Fcsp3 | 0.7446808510638298 |
| Logs | -4.277 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.313 |
| Compound Name | [(1R,2S,3Z,6S,7R,8R,9R,10R,12R,14R,15R,16S,17R,18S,19S,20R)-18-acetyloxy-6-(furan-3-yl)-19-hydroxy-3-(1-hydroxy-2-methylpropylidene)-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-9,20-bis(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.394 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 915.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.638692076923079 |
| Inchi | InChI=1S/C47H62O18/c1-20(2)29(50)28-30-41(11,31(59-37(28)54)25-15-16-57-18-25)32(60-34(51)21(3)4)33(61-35(52)22(5)6)47-42(12)26(17-27(49)56-14)40(10)19-44(42)45(55,38(40)58-24(9)48)39(62-36(53)23(7)8)46(30,47)64-43(13,63-44)65-47/h15-16,18,20-23,26,30-33,38-39,50,55H,17,19H2,1-14H3/b29-28-/t26-,30+,31-,32-,33+,38-,39+,40+,41+,42+,43+,44+,45-,46+,47-/m0/s1 |
| Smiles | CC(C)/C(=C/1\[C@@H]2[C@@]([C@H]([C@H]([C@@]34[C@]25[C@@H]([C@]6([C@H]([C@@]7(C[C@]6([C@]3([C@H]7CC(=O)OC)C)O[C@@](O4)(O5)C)C)OC(=O)C)O)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)([C@@H](OC1=O)C8=COC=C8)C)/O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients