(1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-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: 23425218
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-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 | 5.1 |
| Molecular Formula | C31H44Br2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDGGYVOCCJLZJL-UPXJKWKPSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.387 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.928 |
| Compound Name | (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(2,4-dibromo-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 | 736.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.13 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 736.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.260500013953489 |
| Inchi | InChI=1S/C31H44Br2O10/c1-16(7-8-24(39-6)20-10-23(35)22(33)11-21(20)32)28-18(3)25-13-31(42-28)29(4,5)12-17(2)30(38,43-31)14-27(37)40-19(15-34)9-26(36)41-25/h10-11,16-19,24-25,28,34-35,38H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,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=CC(=C(C=C4Br)Br)O)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