methyl 2-[(1S,2R,4S,6R,10S,12R,13R,14R)-10,13-diacetyloxy-1,14-dihydroxy-4,15-dimethyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate
PubChem CID: 163024611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1S,2R,4S,6R,10S,12R,13R,14R)-10,13-diacetyloxy-1,14-dihydroxy-4,15-dimethyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C25H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXCSCQVYTNDURK-LXYCOIJMSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.86 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.245 |
| Compound Name | methyl 2-[(1S,2R,4S,6R,10S,12R,13R,14R)-10,13-diacetyloxy-1,14-dihydroxy-4,15-dimethyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),15-dien-12-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2710186000000023 |
| Inchi | InChI=1S/C25H30O12/c1-11-9-24(30)22-23(5,36-22)10-15-7-17(21(29)35-15)18(33-13(3)26)8-16(12(2)20(28)32-6)19(34-14(4)27)25(11,31)37-24/h7,9,15-16,18-19,22,30-31H,2,8,10H2,1,3-6H3/t15-,16+,18-,19+,22+,23-,24-,25+/m0/s1 |
| Smiles | CC1=C[C@]2([C@H]3[C@@](O3)(C[C@@H]4C=C([C@H](C[C@@H]([C@H]([C@@]1(O2)O)OC(=O)C)C(=C)C(=O)OC)OC(=O)C)C(=O)O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients