[(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
PubChem CID: 10818396
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C38H56O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRTVTAZDTQOYIV-JAKFOTBQSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -5.063 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.596 |
| Compound Name | [(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 688.382 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 688.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7276010000000035 |
| Inchi | InChI=1S/C38H56O11/c1-18-13-38(30-35(7,48-30)31(43-8)49-38)47-21-14-33(5)23-10-9-22-32(3,4)24(46-29-28(42)27(41)20(40)16-44-29)11-12-36(22)17-37(23,36)15-25(45-19(2)39)34(33,6)26(18)21/h10,18,20-22,24-31,40-42H,9,11-17H2,1-8H3/t18-,20-,21+,22?,24+,25-,26+,27+,28-,29+,30-,31-,33+,34-,35+,36-,37+,38-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@@H](O2)OC)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C(C8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients