methyl 2-[(1R,2R,4S,7R,8S,11R,12R,13R,16R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
PubChem CID: 162850176
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1R,2R,4S,7R,8S,11R,12R,13R,16R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C27H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPOSPKCQQCHOJZ-SFWMXDQPSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.566 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.512 |
| Compound Name | methyl 2-[(1R,2R,4S,7R,8S,11R,12R,13R,16R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.559665800000002 |
| Inchi | InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,18-20,30H,7-8,10-11H2,1-6H3/t13-,14+,16-,18+,19+,20-,24+,25-,26+,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=C[C@H](OC6=O)O)C)C(O[C@@H]4CC(=O)OC)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients