[(1R,2S,4S,6R,7R,9S,11R,12S,14S,16R,20R,23S,25R)-12,14-dihydroxy-4',7,22,22-tetramethyl-5',18-dioxospiro[3,10,17,21-tetraoxaheptacyclo[12.11.0.02,4.02,11.06,11.016,20.016,23]pentacosane-9,2'-furan]-25-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 145975603
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4205026 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4S,6R,7R,9S,11R,12S,14S,16R,20R,23S,25R)-12,14-dihydroxy-4',7,22,22-tetramethyl-5',18-dioxospiro[3,10,17,21-tetraoxaheptacyclo[12.11.0.02,4.02,11.06,11.016,20.016,23]pentacosane-9,2'-furan]-25-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C33H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCEIJHFQMMYQNH-YYKRTJGJSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.079 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.704 |
| Compound Name | [(1R,2S,4S,6R,7R,9S,11R,12S,14S,16R,20R,23S,25R)-12,14-dihydroxy-4',7,22,22-tetramethyl-5',18-dioxospiro[3,10,17,21-tetraoxaheptacyclo[12.11.0.02,4.02,11.06,11.016,20.016,23]pentacosane-9,2'-furan]-25-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.605965600000003 |
| Inchi | InChI=1S/C33H42O11/c1-7-15(2)26(36)39-19-9-20-28(5,6)40-22-10-24(35)42-31(20,22)14-29(38)13-21(34)32-18(8-23-33(32,41-23)25(19)29)16(3)11-30(44-32)12-17(4)27(37)43-30/h7,12,16,18-23,25,34,38H,8-11,13-14H2,1-6H3/b15-7-/t16-,18-,19-,20+,21+,22-,23+,25-,29+,30-,31-,32-,33-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2[C@]3(C[C@@]4([C@@H]1[C@@]56[C@@H](O5)C[C@H]7[C@]6([C@H](C4)O)O[C@]8(C[C@H]7C)C=C(C(=O)O8)C)O)[C@@H](CC(=O)O3)OC2(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients