(1S,4R,4'S,5'S,6'S,7R,8R,9S,10E,12E,14R,16E,19R,21R)-4',7,8,9-tetrahydroxy-5',6,10,14,16-pentamethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID: 9851947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,4'S,5'S,6'S,7R,8R,9S,10E,12E,14R,16E,19R,21R)-4',7,8,9-tetrahydroxy-5',6,10,14,16-pentamethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRPFMEOADSSAET-HLVKOXBOSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -5.2 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.275 |
| Compound Name | (1S,4R,4'S,5'S,6'S,7R,8R,9S,10E,12E,14R,16E,19R,21R)-4',7,8,9-tetrahydroxy-5',6,10,14,16-pentamethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.184784000000002 |
| Inchi | InChI=1S/C36H54O8/c1-20(2)14-24(6)32-26(8)30(37)19-35(44-32)18-28-17-27(43-35)13-12-22(4)15-21(3)10-9-11-25(7)36(41)29(34(40)42-28)16-23(5)31(38)33(36)39/h9-12,14,16,20-21,26-33,37-39,41H,13,15,17-19H2,1-8H3/b10-9+,22-12+,24-14+,25-11+/t21-,26-,27+,28-,29-,30-,31+,32+,33+,35-,36+/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]([C@]4(/C(=C/C=C1)/C)O)O)O)C)/C |
| Nring | 4.0 |
| 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