(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
PubChem CID: 54604816
Connections displayed (default: 10).
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| Compound Synonyms | NSC-673354, NSC673354 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | HLVUVKGKEFOUCN-IBRTWIPZSA-N |
| Fcsp3 | 0.7428571428571429 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.268 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 754.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.689257000000004 |
| Inchi | InChI=1S/C35H46O18/c1-12(32(4,5)53-14(3)37)7-19(38)52-25-27-34-11-48-35(27,31(46)47)28(44)24(43)26(34)33(6)9-16(20(39)13(2)15(33)8-18(34)51-29(25)45)49-30-23(42)22(41)21(40)17(10-36)50-30/h7,9,13,15,17-18,21-28,30,36,40-44H,8,10-11H2,1-6H3,(H,46,47)/b12-7+/t13-,15-,17?,18+,21?,22?,23?,24+,25+,26+,27+,28-,30?,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C35H46O18 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients