[(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
PubChem CID: 6325058
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C27H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNZZSOHZUPLGJX-RSVVSZCZSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.536 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.688 |
| Compound Name | [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4638254000000017 |
| Inchi | InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22?,23?,24-,25+,26+,27+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C3C([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients