methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate
PubChem CID: 163034077
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 | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C32H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKZHPGOWVWDIJW-AUDXBFFCSA-N |
| Fcsp3 | 0.65625 |
| Rotatable Bond Count | 10.0 |
| Compound Name | methyl (2R)-2-acetyloxy-2-[(1R,2R,3S,6S,8S,11S,12R,13R,14R,16R)-13,14-diacetyloxy-11-(furan-3-yl)-2,4,4,6,12-pentamethyl-15-methylidene-9-oxo-5,7,10-trioxatetracyclo[6.6.2.02,6.012,16]hexadecan-3-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.247 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 632.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.721908022222224 |
| Inchi | InChI=1S/C32H40O13/c1-14-19-22-28(37)43-25(18-11-12-39-13-18)30(19,7)26(42-17(4)35)21(40-15(2)33)20(14)31(8)24(23(27(36)38-10)41-16(3)34)29(5,6)45-32(31,9)44-22/h11-13,19-26H,1H2,2-10H3/t19-,20-,21+,22-,23+,24-,25-,26-,30+,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2C(=C)[C@H]3[C@@H](C(=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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients