(2R,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 11968801
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C41H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNIRVWPHRMMRQI-AWISTCESSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.027 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.111 |
| Compound Name | (2R,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 771.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.746087600000004 |
| Inchi | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23-,24?,25-,26?,27?,28?,29+,30-,31+,32-,33-,34?,35-,36-,38?,39?,40?,41?/m1/s1 |
| Smiles | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients