(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11968518
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C40H66O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSBVMGGUINEYEA-KEXKAWRLSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.551 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.609 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.435 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 802.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.196102400000003 |
| Inchi | InChI=1S/C40H66O16/c1-17(22-8-9-23-21-7-6-19-14-20(42)10-12-39(19,3)24(21)11-13-40(22,23)4)52-38-35(34(50-5)27(43)18(2)53-38)56-37-33(49)31(47)29(45)26(55-37)16-51-36-32(48)30(46)28(44)25(15-41)54-36/h6,17-18,20-38,41-49H,7-16H2,1-5H3/t17?,18-,20+,21?,22?,23?,24?,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+,40-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(C)C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients