(1'R,2R,3S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID: 163037942
Connections displayed (default: 10).
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1'R,2R,3S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C50H74O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLFZZSKTJWDQOS-MRRBQMOBSA-N |
| Fcsp3 | 0.78 |
| Logs | -5.889 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.479 |
| Compound Name | (1'R,2R,3S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.8064936 |
| Inchi | InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31+,32+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,49-,50-/m0/s1 |
| Smiles | C[C@H]1/C=C/C=C/2\CO[C@H]3[C@]2([C@@H](C=C([C@@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)OC)OC)\C)O[C@@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients