Manauealide B
PubChem CID: 21672113
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| Compound Synonyms | Manauealide B, (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(4-Bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione, (1S,3R,4S,5S,9R,13S,14R)-3-((2S,5S)-5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl)-13-hydroxy-9-((1R)-1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo(11.3.1.11,5)octadecane-7,11-dione, DTXSID101334019, 90414-33-8 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,4S,5S,9R,13S,14R)-3-[(2S,5S)-5-(4-bromo-3-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C32H47BrO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTEIBWLHCKUPNQ-BEDNPZBZSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.169 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.981 |
| Compound Name | Manauealide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.235 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 671.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.694512213953492 |
| Inchi | InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/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=C4)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients