(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
PubChem CID: 90677197
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3264661 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRZHMFVUXYIFSA-ZUWLVCODSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.173 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.055 |
| Compound Name | (1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(2R,4R)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.128836800000002 |
| Inchi | InChI=1S/C32H52O4/c1-20(2)18-22(34-8)19-21(3)23-12-14-30(7)24-13-15-32-25(10-11-26(33)28(32,4)5)31(24,27(35-9)36-32)17-16-29(23,30)6/h13,15,18,21-27,33H,10-12,14,16-17,19H2,1-9H3/t21-,22+,23-,24+,25+,26+,27-,29-,30+,31+,32-/m1/s1 |
| Smiles | C[C@H](C[C@H](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)O)O[C@H]4OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients