(2S,3R,4S,5R)-2-[[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.04,14.07,12]tetracosa-4,11,14-trien-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 102146755
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.04,14.07,12]tetracosa-4,11,14-trien-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C35H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPGMQGITTGQZFY-FOVWXURSSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -4.076 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.907 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.01,18.03,17.04,14.07,12]tetracosa-4,11,14-trien-9-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 600.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1939166000000005 |
| Inchi | InChI=1S/C35H52O8/c1-18-14-24-29(32(4,5)39)43-35(42-24)17-34(7)22-10-9-21-19(15-20(22)12-13-33(34,6)28(18)35)8-11-25(31(21,2)3)41-30-27(38)26(37)23(36)16-40-30/h8,10,12,18,21,23-30,36-39H,9,11,13-17H2,1-7H3/t18-,21-,23-,24-,25+,26+,27-,28-,29-,30+,33-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](O[C@]3([C@H]1[C@]4(CC=C5CC6=CC[C@@H](C([C@@H]6CC=C5[C@@]4(C3)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O2)C(C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients