[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19R,20R,22S)-9,10,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-18-yl] propanoate
PubChem CID: 101355663
Connections displayed (default: 10).
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| Topological Polar Surface Area | 252.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19R,20R,22S)-9,10,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-18-yl] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C35H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYKJWXQRSPYWMW-ZHLOUMESSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.496 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.198 |
| Compound Name | [(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19R,20R,22S)-9,10,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-18-yl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 734.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.86131864615385 |
| Inchi | InChI=1S/C35H42O17/c1-7-21(39)52-28-33(43)20-11-23(41)51-24(18-8-9-46-12-18)30(20,6)25(48-15(2)36)26(49-16(3)37)35(33,45)31-14-47-22(40)10-19(31)29(5)13-32(31,42)34(28,44)27(29)50-17(4)38/h8-9,12,19-20,24-28,42-45H,7,10-11,13-14H2,1-6H3/t19-,20?,24+,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@]2([C@H]([C@@]3(C[C@]2([C@@]4([C@H]3CC(=O)OC4)[C@@]5([C@]1(C6CC(=O)O[C@@H]([C@@]6([C@H]([C@H]5OC(=O)C)OC(=O)C)C)C7=COC=C7)O)O)O)C)OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients