(1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 162846205
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C37H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBTULRBKYJPOPJ-UQZNAAGCSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -5.883 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.397 |
| Compound Name | (1R,4R,4'R,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.7980522000000025 |
| Inchi | InChI=1S/C37H54O8/c1-21(2)14-24(5)33-26(7)31(38)19-36(45-33)18-28-17-27(44-36)13-12-23(4)15-22(3)10-9-11-32-37(40)29(35(39)43-28)16-25(6)34(41-8)30(37)20-42-32/h9-12,14,16,21-22,26-31,33-34,38,40H,13,15,17-20H2,1-8H3/b10-9+,23-12+,24-14+,32-11-/t22-,26-,27+,28+,29-,30+,31+,33+,34-,36-,37+/m0/s1 |
| Smiles | C[C@@H]\1C/C(=C/C[C@@H]2C[C@H](C[C@@]3(O2)C[C@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@@H]([C@@H]5[C@]4(/C(=C/C=C1)/OC5)O)OC)C)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedyotis Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients