(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968375
Connections displayed (default: 10).
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| Topological Polar Surface Area | 315.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C50H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXYBRVPQGZKAJB-WPLQKLGQSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(14R,18R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1018.53 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1018.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1019.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.697247000000004 |
| Inchi | InChI=1S/C50H82O21/c1-19-9-12-50(63-17-19)20(2)32-29(71-50)15-27-25-8-7-23-13-24(14-31(49(23,6)26(25)10-11-48(27,32)5)68-45-40(60)38(58)36(56)30(16-51)67-45)66-46-41(61)42(34(54)22(4)65-46)69-47-43(35(55)28(52)18-62-47)70-44-39(59)37(57)33(53)21(3)64-44/h19-47,51-61H,7-18H2,1-6H3/t19?,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?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)OC4C[C@H]5CCC6C(C5([C@@H](C4)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CCC8(C6CC9C8C(C1(O9)CCC(CO1)C)C)C)C)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients