(2R,3R,4S,5S,6R)-2-[[(9S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968353
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(9S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C36H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUURDKADFQULKG-QBIIUURHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.629 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.672 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(9S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.898170000000003 |
| Inchi | InChI=1S/C36H58O10/c1-17-14-18-27(31(4,5)42)46-36(45-18)26(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(40)24(39)23(38)19(15-37)43-28)30(2,3)20(34)8-9-21(35)33(32,7)29(36)41/h17-29,37-42H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22+,23-,24+,25-,26?,27?,28+,29?,32-,33?,34-,35+,36?/m1/s1 |
| Smiles | CC1CC2C(OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)O |
| 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