(1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[3,7,18-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
PubChem CID: 163011804
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[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 | 3.9 |
| Molecular Formula | C34H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIUDRWDHHOBDQW-RMOAINNRSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -5.276 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.774 |
| Compound Name | (1R,4R,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-4',21,24-trihydroxy-5',11,13,22-tetramethylspiro[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 | 584.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.850150000000002 |
| Inchi | InChI=1S/C34H48O8/c1-7-21(4)31-23(6)28(35)17-33(42-31)16-25-15-24(41-33)12-11-20(3)13-19(2)9-8-10-29-34(38)26(32(37)40-25)14-22(5)30(36)27(34)18-39-29/h7-11,14,19,23-28,30-31,35-36,38H,12-13,15-18H2,1-6H3/b9-8+,20-11+,21-7+,29-10-/t19-,23-,24+,25+,26-,27+,28-,30-,31+,33-,34+/m0/s1 |
| Smiles | C/C=C(\C)/[C@@H]1[C@H]([C@H](C[C@@]2(O1)C[C@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C\4/[C@@]5([C@H](CO4)[C@H](C(=C[C@H]5C(=O)O3)C)O)O)C)\C)O)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