12-O-Deacetyltrichilin H
PubChem CID: 70697765
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| Compound Synonyms | 12-O-deacetyltrichilin H, CHEBI:65726, (1R,2R,3S,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14S)-2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate, (1R,2R,3S,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,14S)-2,3-bis(acetyloxy)-9-(furan-3-yl)-1,6,10-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho(1',2':6,7)indeno(1,7a-b)oxiren-14-yl 2-methylpropanoate, 872357-66-9 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C34H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVFHKAJEEUUJEX-PJZTXCKQSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 12-O-Deacetyltrichilin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 660.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.318744004255322 |
| Inchi | InChI=1S/C34H44O13/c1-14(2)28(41)46-29-30(5)19-11-20(37)32(7)24(33(19,13-43-29)26(40)23(44-15(3)35)27(30)45-16(4)36)22(38)25(39)31(6)18(17-8-9-42-12-17)10-21-34(31,32)47-21/h8-9,12,14,18-21,23-27,29,37,39-40H,10-11,13H2,1-7H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,29-,30+,31+,32+,33-,34+/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients