(3R,4R,6S,8R,10R,12S,13S,14S,15E,17E,19E,21E,23E,25S,26S)-4,6,8,10,12,13,14,25-octahydroxy-3-[(1S)-1-hydroxyhexyl]-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one
PubChem CID: 163020418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,4R,6S,8R,10R,12S,13S,14S,15E,17E,19E,21E,23E,25S,26S)-4,6,8,10,12,13,14,25-octahydroxy-3-[(1S)-1-hydroxyhexyl]-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C33H54O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHCJJKFRVNUEFV-MFIARPCCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.091 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.019 |
| Compound Name | (3R,4R,6S,8R,10R,12S,13S,14S,15E,17E,19E,21E,23E,25S,26S)-4,6,8,10,12,13,14,25-octahydroxy-3-[(1S)-1-hydroxyhexyl]-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 626.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -4.977360800000003 |
| Inchi | InChI=1S/C33H54O11/c1-4-5-11-16-27(38)30-28(39)19-24(35)17-23(34)18-25(36)20-29(40)32(42)31(41)21(2)14-12-9-7-6-8-10-13-15-26(37)22(3)44-33(30)43/h6-10,12-15,22-32,34-42H,4-5,11,16-20H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,21-14+/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-/m0/s1 |
| Smiles | CCCCC[C@@H]([C@@H]1[C@@H](C[C@H](C[C@H](C[C@H](C[C@@H]([C@@H]([C@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Source_db:cmaup_ingredients