[(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-3-methylpent-2-enoate
PubChem CID: 44567061
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| Compound Synonyms | CHEMBL516857 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C27H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQUYXFBISSCISA-IFPHDOPMSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.165 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.07 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (Z)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.537786600000001 |
| Inchi | InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/b14-13-/t15-,16-,17+,18-,20-,21-,22+,23+,24-,25+,27-/m1/s1 |
| Smiles | CC/C(=C\C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@]2(CC[C@@H]3[C@@H](C3(C)C)[C@H]4[C@@H]2CC[C@H]4C)C)C)O)O)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all