5,19-Epoxy-19,25-dimethoxycucurbita-6,23-dien-3-ol
PubChem CID: 44445558
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| Compound Synonyms | 5,19-Epoxy-19,25-dimethoxycucurbita-6,23-dien-3-ol, 85372-70-9, 85372-72-1, (1R,4S,5S,8R,9R,12S,13S,16S,19R)-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-ol, 5,19-Epoxy-19,25-, dimethoxycucurbita-6,23-dien-3-ol, 5,19-Epoxy-19R,25-dimethoxycucurbita-6,23-dien-3-ol, CHEMBL398562, AKOS040761162 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5S,8R,9R,12S,13S,16S,19R)-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-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCHCXXYKHCXPSQ-FJKUPRPISA-N |
| Fcsp3 | 0.875 |
| Logs | -6.087 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.043 |
| Compound Name | 5,19-Epoxy-19,25-dimethoxycucurbita-6,23-dien-3-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 | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.794936800000002 |
| Inchi | InChI=1S/C32H52O4/c1-21(11-10-16-27(2,3)35-9)22-14-17-30(7)23-15-18-32-24(12-13-25(33)28(32,4)5)31(23,26(34-8)36-32)20-19-29(22,30)6/h10,15-16,18,21-26,33H,11-14,17,19-20H2,1-9H3/b16-10+/t21-,22-,23+,24+,25+,26-,29-,30+,31+,32-/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)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