(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R)-5,10,15,20,25,30,35-heptakis[(1R)-1,2-dihydroxyethyl]-40-[(1R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetracontane-41,42,43,44,45,46,47,48-octol
PubChem CID: 44448159
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL256708 |
|---|---|
| Topological Polar Surface Area | 771.0 |
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 108.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 49.0 |
| Iupac Name | (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R)-5,10,15,20,25,30,35-heptakis[(1R)-1,2-dihydroxyethyl]-40-[(1R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetracontane-41,42,43,44,45,46,47,48-octol |
| Prediction Hob | 0.0 |
| Xlogp | -20.3 |
| Molecular Formula | C59H98O49 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHWRBGZOONYGQR-HNPQULJGSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.6 |
| Rotatable Bond Count | 22.0 |
| Logd | -7.571 |
| Compound Name | (1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41R,42R,43R,44R,45R,46R,47R,48R)-5,10,15,20,25,30,35-heptakis[(1R)-1,2-dihydroxyethyl]-40-[(1R)-2-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxyethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.1.13,6.18,11.113,16.118,21.123,26.128,31.133,36]octatetracontane-41,42,43,44,45,46,47,48-octol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1590.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1590.52 |
| Hydrogen Bond Acceptor Count | 49.0 |
| Molecular Weight | 1591.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 49.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 4.521819199999989 |
| Inchi | InChI=1S/C59H98O49/c60-1-11(69)33-42-25(81)52(92-33)102-43-27(83)54(94-34(43)12(70)2-61)104-45-29(85)56(96-36(45)14(72)4-63)106-47-31(87)58(98-38(47)16(74)6-65)108-49-32(88)59(99-40(49)18(76)10-89-50-24(80)22(78)41(20(9-68)91-50)100-51-23(79)21(77)19(8-67)90-51)107-48-30(86)57(97-39(48)17(75)7-66)105-46-28(84)55(95-37(46)15(73)5-64)103-44-26(82)53(101-42)93-35(44)13(71)3-62/h11-88H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@H]([C@H]3[C@H]4[C@H]([C@@H](O3)O[C@@H]5[C@H]([C@H](O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H]([C@H](O[C@@H]8[C@H]([C@H](O[C@@H]9[C@H]([C@H](O[C@@H]1[C@H]([C@H](O[C@@H]2[C@H]([C@H](O4)O[C@H]2[C@@H](CO)O)O)O[C@H]1[C@@H](CO)O)O)O[C@H]9[C@@H](CO)O)O)O[C@H]8[C@@H](CO)O)O)O[C@H]7[C@@H](CO)O)O)O[C@H]6[C@@H](CO)O)O)O[C@H]5[C@@H](CO)O)O)O)O)CO)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients