(2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6325209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C42H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYUTWBUOPDPXJL-BESZVSAISA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.145 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.335 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,7S,10R)-1,2,6,6,7,10-hexamethyl-15-(2-methylprop-1-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.683355800000005 |
| Inchi | InChI=1S/C42H70O13/c1-20(2)15-21-16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)22-9-11-41(7)29(22)24(51-21)17-28-39(5)13-14-42(8,38(3,4)27(39)10-12-40(28,41)6)55-37-35(50)33(48)31(46)26(19-44)54-37/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21?,22?,23?,24?,25-,26-,27?,28?,29?,30-,31-,32+,33+,34-,35-,36-,37+,39+,40-,41?,42+/m1/s1 |
| Smiles | CC(=CC1CC(C2CCC3(C2C(O1)CC4[C@]3(CCC5[C@@]4(CC[C@](C5(C)C)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients