[(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(furan-2-carbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] furan-2-carboxylate
PubChem CID: 155545725
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4529931 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(furan-2-carbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C42H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVCMMNJVMMRZRP-KKHCFGKPSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -4.495 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.372 |
| Compound Name | [(1R)-1-[(1R,2R,3R,4S,7R,8R,15R,17S,19S)-15-(furan-2-carbonyloxy)-8-(furan-3-yl)-1,3,7-trimethyl-19-[(E)-2-methylbut-2-enoyl]oxy-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-methoxy-2-oxoethyl] furan-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 770.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.827275085714287 |
| Inchi | InChI=1S/C42H42O14/c1-7-22(2)34(44)54-38-40(4)20-29-41(5,32(40)31(37(47)48-6)53-35(45)27-10-8-15-50-27)25-12-14-39(3)26(18-30(43)52-33(39)23-13-17-49-21-23)24(25)19-42(38,55-29)56-36(46)28-11-9-16-51-28/h7-11,13,15-19,21,25,29,31-33,38H,12,14,20H2,1-6H3/b22-7+/t25-,29-,31+,32+,33-,38-,39+,40+,41-,42+/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)C4=CC=CO4)([C@H]5CC[C@]6([C@@H](OC(=O)C=C6C5=C[C@@]1(O3)OC(=O)C7=CC=CO7)C8=COC=C8)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients