[(1R,2R,4S,5S,7R,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
PubChem CID: 163060141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,4S,5S,7R,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C34H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRHARBKDIUSDGP-WAFYAVBRSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.683 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.154 |
| Compound Name | [(1R,2R,4S,5S,7R,8R,9R,10R,12S,16S,21R)-5-acetyloxy-7-(furan-3-yl)-4-hydroxy-1,8,16-trimethyl-3-methylidene-14,19-dioxo-11,15,18-trioxapentacyclo[10.9.0.02,10.04,8.016,21]henicosan-9-yl] (2R,3R)-2-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.769361582608696 |
| Inchi | InChI=1S/C34H44O12/c1-8-16(2)27(38)30(39)45-29-28-26(32(6)21-12-24(36)42-15-31(21,5)46-25(37)13-22(32)44-28)17(3)34(40)23(43-18(4)35)11-20(33(29,34)7)19-9-10-41-14-19/h9-10,14,16,20-23,26-29,38,40H,3,8,11-13,15H2,1-2,4-7H3/t16-,20-,21+,22+,23+,26-,27-,28-,29+,31-,32-,33-,34-/m1/s1 |
| Smiles | CC[C@@H](C)[C@H](C(=O)O[C@H]1[C@H]2[C@@H](C(=C)[C@@]3([C@@]1([C@H](C[C@@H]3OC(=O)C)C4=COC=C4)C)O)[C@@]5([C@H]6CC(=O)OC[C@]6(OC(=O)C[C@@H]5O2)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients