[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-2-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-8-(furan-3-yl)-15-hydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155522936
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| Compound Synonyms | CHEMBL4453460 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,7R,8R,15S,17S,19S)-2-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-8-(furan-3-yl)-15-hydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCDCWOQDSWTODY-ZGAKJNFJSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.6 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.834 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15S,17S,19S)-2-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-8-(furan-3-yl)-15-hydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.381056822222224 |
| Inchi | InChI=1S/C34H40O11/c1-8-17(2)28(37)44-30-32(5)15-23-33(6,26(32)25(29(38)40-7)42-18(3)35)21-9-11-31(4)22(20(21)14-34(30,39)45-23)13-24(36)43-27(31)19-10-12-41-16-19/h8,10,12-14,16,21,23,25-27,30,39H,9,11,15H2,1-7H3/b17-8+/t21-,23-,25+,26+,27-,30-,31+,32+,33-,34-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@H]3[C@@]([C@@H]2[C@H](C(=O)OC)OC(=O)C)([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]1(O3)O)C6=COC=C6)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients