[(6R,7S,8R,12R,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-18-oxo-10-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate
PubChem CID: 5320579
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(6R,7S,8R,12R,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-18-oxo-10-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C30H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLABKWWGROHMBZ-PQOWMCNOSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.325 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.814 |
| Compound Name | [(6R,7S,8R,12R,19S,20R)-17-methoxy-7,15,19,20-tetramethyl-18-oxo-10-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5890478000000012 |
| Inchi | InChI=1S/C30H44O13/c1-12-7-15(37-6)25(36)28(3)14(12)8-18-29(4)17(30(5,43-13(2)32)26-23(24(28)29)38-11-39-26)9-19(41-18)42-27-22(35)21(34)20(33)16(10-31)40-27/h7,12,14,16-24,26-27,31,33-35H,8-11H2,1-6H3/t12?,14?,16-,17-,18-,19?,20?,21+,22?,23?,24?,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C5[C@H]([C@@]([C@@H]4CC(O3)O[C@H]6C([C@H](C([C@H](O6)CO)O)O)O)(C)OC(=O)C)OCO5)C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients