3-[[(1R,4S,5S,8R,9R,12S,13S,16S,19S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid
PubChem CID: 145968263
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| Compound Synonyms | CHEMBL4218859 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[[(1R,4S,5S,8R,9R,12S,13S,16S,19S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C35H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMWYHRXRIBERCR-IVDNRBBBSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -5.763 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.477 |
| Compound Name | 3-[[(1R,4S,5S,8R,9R,12S,13S,16S,19S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.234522000000002 |
| Inchi | InChI=1S/C35H54O7/c1-22(11-10-16-30(2,3)40-9)23-14-17-33(7)24-15-18-35-25(34(24,29(39-8)42-35)20-19-32(23,33)6)12-13-26(31(35,4)5)41-28(38)21-27(36)37/h10,15-16,18,22-26,29H,11-14,17,19-21H2,1-9H3,(H,36,37)/b16-10+/t22-,23-,24+,25+,26+,29+,32-,33+,34+,35-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)OC(=O)CC(=O)O)O[C@@H]4OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients