Charantoside Ii
PubChem CID: 23626168
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| Compound Synonyms | charantoside II, (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(((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-yl)oxy)oxane-3,4,5-triol, (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(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-yl]oxy]oxane-3,4,5-triol, CHEMBL255021, 951646-18-7 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(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-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C38H62O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDOSNHSZOCLBFE-HGJRUNHKSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -5.046 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.349 |
| Compound Name | Charantoside Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.934411 |
| Inchi | InChI=1S/C38H62O9/c1-21(2)18-23(43-8)19-22(3)24-12-14-36(7)26-13-15-38-27(37(26,33(44-9)47-38)17-16-35(24,36)6)10-11-28(34(38,4)5)46-32-31(42)30(41)29(40)25(20-39)45-32/h13,15,18,22-33,39-42H,10-12,14,16-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,35-,36+,37+,38-/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[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]4OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients