(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
PubChem CID: 23425217
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C31H45BrO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOLKNISQJFUHRH-MUYIJVFOSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.056 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.742 |
| Compound Name | (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-(hydroxymethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.22 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 657.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.339103285714288 |
| Inchi | InChI=1S/C31H45BrO10/c1-17(7-10-24(38-6)22-11-20(34)8-9-23(22)32)28-19(3)25-14-31(41-28)29(4,5)13-18(2)30(37,42-31)15-27(36)39-21(16-33)12-26(35)40-25/h8-9,11,17-19,21,24-25,28,33-34,37H,7,10,12-16H2,1-6H3/t17-,18+,19-,21+,24-,25-,28+,30-,31-/m0/s1 |
| Smiles | C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)CO)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients