2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
PubChem CID: 6324872
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C36H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXFGCQAPZOJGMS-IHAHCOSYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.035 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.439 |
| Compound Name | 2-[(9S,12R,14R,17R,22S)-2-hydroxy-3,8,8,17-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.448071600000003 |
| Inchi | InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1 |
| Smiles | CC(=O)OC(C)(C)[C@@H]1C2CCC3[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CC=C6C4(C(C3(O1)O2)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients