methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6R)-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-carboxylate
PubChem CID: 23304266
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | BYBDRFPMKPUWDZ-OOXRRIQOSA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6R)-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-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.216 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 642.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4R,5S,6R)-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-carboxylate |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.5368634000000023 |
| Inchi | InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9?,11?,13-,14-,16-,17-,18-,19-,20-,21?,22-,23?,25-,27+,28-,29+/m1/s1 |
| Smiles | CC1C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(C([C@@H](C5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| Xlogp | -1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H38O16 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients