Charantadiol A
PubChem CID: 90677199
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| Compound Synonyms | Charantadiol A, 1220890-23-2, CHEMBL3264664, HY-N9491, AKOS040760321, CS-0181916, (1R,4S,5S,8R,9R,12S,13S,16S,19R)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5S,8R,9R,12S,13S,16S,19R)-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOYAGUJRHLJJFJ-FBEBMSKOSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.251 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.669 |
| Compound Name | Charantadiol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.0319090000000015 |
| Inchi | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-15-28(7)22-14-16-30-23(11-12-24(31)26(30,4)5)29(22,25(32)33-30)18-17-27(21,28)6/h8-9,14,16,20-25,31-32H,1,10-13,15,17-18H2,2-7H3/b9-8+/t20-,21-,22+,23+,24+,25-,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(=C)C)[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]4O)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