methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
PubChem CID: 163002033
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C22H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQFOGFMWZFILOP-SYTQHDKCSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 434.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9532342000000016 |
| Inchi | InChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@]23[C@](O2)([C@H]4[C@](O4)(O3)[C@@H]([C@H]5[C@@H](/C(=C\[C@@H]1O)/C(=O)O5)OC)C(=C)C)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients