methyl (2S)-2-acetyloxy-2-[(1S,5S,6R,7R,8R,9S,10R,11S,14R)-7,8-diacetyloxy-5-(furan-3-yl)-6,10,12,12,14-pentamethyl-16-methylidene-3-oxo-4,13,15-trioxatetracyclo[7.6.1.01,6.010,14]hexadecan-11-yl]acetate
PubChem CID: 102156440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S)-2-acetyloxy-2-[(1S,5S,6R,7R,8R,9S,10R,11S,14R)-7,8-diacetyloxy-5-(furan-3-yl)-6,10,12,12,14-pentamethyl-16-methylidene-3-oxo-4,13,15-trioxatetracyclo[7.6.1.01,6.010,14]hexadecan-11-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C32H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBHDNDUBXWNGRJ-LCJPWZFKSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.725 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.263 |
| Compound Name | methyl (2S)-2-acetyloxy-2-[(1S,5S,6R,7R,8R,9S,10R,11S,14R)-7,8-diacetyloxy-5-(furan-3-yl)-6,10,12,12,14-pentamethyl-16-methylidene-3-oxo-4,13,15-trioxatetracyclo[7.6.1.01,6.010,14]hexadecan-11-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.388008022222224 |
| Inchi | InChI=1S/C32H40O13/c1-15-21-22(40-16(2)33)26(42-18(4)35)30(8)25(19-11-12-39-14-19)43-20(36)13-32(15,30)45-31(9)29(21,7)24(28(5,6)44-31)23(27(37)38-10)41-17(3)34/h11-12,14,21-26H,1,13H2,2-10H3/t21-,22-,23+,24+,25+,26+,29-,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2C(=C)[C@]3(CC(=O)O[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)O[C@@]5([C@]2([C@H](C(O5)(C)C)[C@@H](C(=O)OC)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients