(1S,2R,4S,5R,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID: 42618712
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,4S,5R,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C24H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGWDZDZECYBAPW-RBECHLIJSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.426 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.696 |
| Compound Name | (1S,2R,4S,5R,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0384442000000014 |
| Inchi | InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14-,15?,16-,17+,18-,19+,20+,22?,23+,24+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1[C@]23[C@H](O2)[C@@H]4C5[C@]([C@H]([C@H]6[C@@H](C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients