methyl (2S)-2-hydroxy-2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
PubChem CID: 156012123
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4637981 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2S)-2-hydroxy-2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C33H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEZBVHWLGGBZCI-RIGFAMEQSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -3.874 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.538 |
| Compound Name | methyl (2S)-2-hydroxy-2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5,10-triacetyloxy-12-(furan-3-yl)-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.45097040425532 |
| Inchi | InChI=1S/C33H42O14/c1-14-21(38)20-26(44-16(3)35)32(8)25(18-10-11-42-13-18)46-19(37)12-33(14,32)47-28-23(43-15(2)34)27(45-17(4)36)30(5,6)24(31(20,28)7)22(39)29(40)41-9/h10-11,13-14,20,22-28,39H,12H2,1-9H3/t14-,20+,22-,23-,24-,25-,26-,27+,28-,31+,32+,33-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@H]2[C@@H]([C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H]([C@@H]5OC(=O)C)OC(=O)C)(C)C)[C@@H](C(=O)OC)O)C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients