Eriocarpin
PubChem CID: 441858
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| Compound Synonyms | Eriocarpin, 66419-09-8, (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one, (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo(12.12.0.02,10.05,9.010,12.016,25.018,23)hexacosan-4-one, C08865, CHEBI:4830, DTXSID90985079, NS00093743, Q27106496, 3a,11,11a,14-Tetrahydroxy-9,13a,15a-trimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)octadecahydro-7aH-cyclopenta[7,8]oxireno[8a,9]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-15(1H)-one |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C29H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKJNCBGJYUAKQQ-MBVMSADQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.064 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.816 |
| Compound Name | Eriocarpin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6573944000000034 |
| Inchi | InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Eriocarpa (Plant) Rel Props:Source_db:cmaup_ingredients